deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride

C53H62Cl2F10IN11O5 — CID 158692829

IUPACdeuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride
SMILESC[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O.Cl.Cl.O=C(N[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=c1[nH]c2ncccc2n1C1CCNCC1.[2H]CI
InChIInChI=1S/C26H27F5N6O3.C15H16F5NO.C11H14N4O.CH3I.2ClH/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40;1-9-5-6-10(11-3-2-4-12(16)13(11)17)7-21(14(9)22)8-15(18,19)20;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8;1-2;;/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);2-4,9-10H,5-8H2,1H3;1-2,5,8,12H,3-4,6-7H2,(H,13,14,16);1H3;2*1H/t15?,19-;9-,10?;;;;/m11..../s1/i;;;1D;;
InChIKeyTXUSWVQDWKQBRL-HWYUWDHFSA-N
MW1321.95 g/mol
LogP10.10
Rot. Bonds7

About deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride

deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride (PubChem CID 158692829) has the molecular formula C53H62Cl2F10IN11O5 and a molecular weight of 1321.95 g/mol. Its IUPAC name is deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Namedeuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride
PubChem CID158692829
Molecular FormulaC53H62Cl2F10IN11O5
Molecular Weight1321.95 g/mol
Exact Mass1320.33
IUPAC Namedeuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride
SMILESC[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O.Cl.Cl.O=C(N[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=c1[nH]c2ncccc2n1C1CCNCC1.[2H]CI
InChIInChI=1S/C26H27F5N6O3.C15H16F5NO.C11H14N4O.CH3I.2ClH/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40;1-9-5-6-10(11-3-2-4-12(16)13(11)17)7-21(14(9)22)8-15(18,19)20;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8;1-2;;/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);2-4,9-10H,5-8H2,1H3;1-2,5,8,12H,3-4,6-7H2,(H,13,14,16);1H3;2*1H/t15?,19-;9-,10?;;;;/m11..../s1/i;;;1D;;
InChIKeyTXUSWVQDWKQBRL-HWYUWDHFSA-N
XLogP10.10
TPSA186.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001321.95
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride with MolForge

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Related Compounds

Telcagepant
CID 11319053
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11364735
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11387595
N-[(3R,6S)-1-(2,2-difluoroethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11284233
N-{(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl}-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23656921
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-morpholin-4-ylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23657089
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11225752
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-ethyl-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11375693
N-[(3R,6S)-6-(2-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11351794
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11397560
N-[(3R,6S)-6-(3-fluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11454113
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-fluoroethyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11752904

Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride?
The IUPAC name of deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride (CID 158692829) is deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride.
What is the SMILES notation for deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride?
The canonical SMILES for deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride is C[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O.Cl.Cl.O=C(N[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.O=c1[nH]c2ncccc2n1C1CCNCC1.[2H]CI.
What is the InChIKey of deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride?
The InChIKey is TXUSWVQDWKQBRL-HWYUWDHFSA-N. The full InChI is InChI=1S/C26H27F5N6O3.C15H16F5NO.C11H14N4O.CH3I.2ClH/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40;1-9-5-6-10(11-3-2-4-12(16)13(11)17)7-21(14(9)22)8-15(18,19)20;16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8;1-2;;/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40);2-4,9-10H,5-8H2,1H3;1-2,5,8,12H,3-4,6-7H2,(H,13,14,16);1H3;2*1H/t15?,19-;9-,10?;;;;/m11..../s1/i;;;1D;;.
What are the key properties of deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride?
deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride has a molecular weight of 1321.95 g/mol, XLogP of 10.10, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(iodo)methane;(3R)-6-(2,3-difluorophenyl)-3-methyl-1-(2,2,2-trifluoroethyl)azepan-2-one;N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide;1-piperidin-4-yl-3H-imidazo[4,5-b]pyridin-2-one;dihydrochloride is sourced from PubChem (CID 158692829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).