3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid

C55H63Br2FN10O8 — CID 164956140

IUPAC3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnccc2NC(=O)C2CCOCC2)cn1.Nc1ccncc1Br.O=C(Nc1ccncc1Br)C1CCOCC1.O=C(O)C1CCOCC1.[2H]CF
InChIInChI=1S/C32H32N6O3.C11H13BrN2O2.C6H10O3.C5H5BrN2.CH3F/c1-21-7-8-26(36-31(40)23-5-4-6-25(15-23)32(2,3)20-33)16-29(21)38-19-24(17-35-38)27-18-34-12-9-28(27)37-30(39)22-10-13-41-14-11-22;12-9-7-13-4-1-10(9)14-11(15)8-2-5-16-6-3-8;7-6(8)5-1-3-9-4-2-5;6-4-3-8-2-1-5(4)7;1-2/h4-9,12,15-19,22H,10-11,13-14H2,1-3H3,(H,36,40)(H,34,37,39);1,4,7-8H,2-3,5-6H2,(H,13,14,15);5H,1-4H2,(H,7,8);1-3H,(H2,7,8);1H3/i;;;;1D
InChIKeyBETJPLKUNCRARV-KBJZJHATSA-N
MW1171.98 g/mol
LogP10.38
Rot. Bonds10

About 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid

3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid (PubChem CID 164956140) has the molecular formula C55H63Br2FN10O8 and a molecular weight of 1171.98 g/mol. Its IUPAC name is 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid.

Molecular Properties

Compound Name3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid
PubChem CID164956140
Molecular FormulaC55H63Br2FN10O8
Molecular Weight1171.98 g/mol
Exact Mass1169.32
IUPAC Name3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnccc2NC(=O)C2CCOCC2)cn1.Nc1ccncc1Br.O=C(Nc1ccncc1Br)C1CCOCC1.O=C(O)C1CCOCC1.[2H]CF
InChIInChI=1S/C32H32N6O3.C11H13BrN2O2.C6H10O3.C5H5BrN2.CH3F/c1-21-7-8-26(36-31(40)23-5-4-6-25(15-23)32(2,3)20-33)16-29(21)38-19-24(17-35-38)27-18-34-12-9-28(27)37-30(39)22-10-13-41-14-11-22;12-9-7-13-4-1-10(9)14-11(15)8-2-5-16-6-3-8;7-6(8)5-1-3-9-4-2-5;6-4-3-8-2-1-5(4)7;1-2/h4-9,12,15-19,22H,10-11,13-14H2,1-3H3,(H,36,40)(H,34,37,39);1,4,7-8H,2-3,5-6H2,(H,13,14,15);5H,1-4H2,(H,7,8);1-3H,(H2,7,8);1H3/i;;;;1D
InChIKeyBETJPLKUNCRARV-KBJZJHATSA-N
XLogP10.38
TPSA258.59 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.98
LogP ≤ 510.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid with MolForge

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Related Compounds

N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]-3-methyloxetane-3-carboxamide
CID 154688692
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[4-(oxolan-3-yloxy)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688829
N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154688798
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazol-1-yl]phenyl]benzamide
CID 154688758
N-[4-methyl-3-[4-[4-(1-methylsulfonylazetidin-3-yl)oxy-3-pyridinyl]pyrazol-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 154688681
N-[3-[4-[4-(4-hydroxybutoxy)-3-pyridinyl]pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 154688821
N-[3-[4-(6-amino-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 165113852
N-[4-methyl-3-[4-[4-(oxan-4-ylmethoxy)-3-pyridinyl]pyrazol-1-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 154688818
N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[4-(1-methylpyrazol-4-yl)triazol-1-yl]benzamide
CID 58366978
2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile
CID 166921655
3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
CID 168930509
N-[3-(8-amino-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 69226615

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid?
The IUPAC name of 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid (CID 164956140) is 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid.
What is the SMILES notation for 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid?
The canonical SMILES for 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-n1cc(-c2cnccc2NC(=O)C2CCOCC2)cn1.Nc1ccncc1Br.O=C(Nc1ccncc1Br)C1CCOCC1.O=C(O)C1CCOCC1.[2H]CF.
What is the InChIKey of 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid?
The InChIKey is BETJPLKUNCRARV-KBJZJHATSA-N. The full InChI is InChI=1S/C32H32N6O3.C11H13BrN2O2.C6H10O3.C5H5BrN2.CH3F/c1-21-7-8-26(36-31(40)23-5-4-6-25(15-23)32(2,3)20-33)16-29(21)38-19-24(17-35-38)27-18-34-12-9-28(27)37-30(39)22-10-13-41-14-11-22;12-9-7-13-4-1-10(9)14-11(15)8-2-5-16-6-3-8;7-6(8)5-1-3-9-4-2-5;6-4-3-8-2-1-5(4)7;1-2/h4-9,12,15-19,22H,10-11,13-14H2,1-3H3,(H,36,40)(H,34,37,39);1,4,7-8H,2-3,5-6H2,(H,13,14,15);5H,1-4H2,(H,7,8);1-3H,(H2,7,8);1H3/i;;;;1D.
What are the key properties of 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid?
3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid has a molecular weight of 1171.98 g/mol, XLogP of 10.38, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridin-4-amine;N-(3-bromo-4-pyridinyl)oxane-4-carboxamide;N-[3-[1-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]pyrazol-4-yl]-4-pyridinyl]oxane-4-carboxamide;deuterio(fluoro)methane;oxane-4-carboxylic acid is sourced from PubChem (CID 164956140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).