CID 175903419

C42H52ClFN8O10 — CID 175903419

IUPAC—
SMILESCc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CNC(=O)OC2CCCC3(C2)OO[C@]2(C[C@H]4C[C@@H]2[C@H](C(=O)NOC2CCCCO2)C4)O3)c2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C42H52ClFN8O10/c1-24-20-45-39(48-29-7-11-56-12-8-29)50-36(24)52-22-34(47-23-52)38(54)49-33(26-15-27(43)17-28(44)16-26)21-46-40(55)58-30-5-4-9-41(19-30)60-42(62-61-41)18-25-13-31(32(42)14-25)37(53)51-59-35-6-2-3-10-57-35/h15-17,20,22-23,25,29-33,35H,2-14,18-19,21H2,1H3,(H,46,55)(H,49,54)(H,51,53)(H,45,48,50)/t25-,30?,31-,32-,33-,35?,41?,42+/m1/s1
InChIKeyRNZJNPGBMHRITQ-QAVYVRFLSA-N
MW883.37 g/mol
LogP5.49
Rot. Bonds12

About CID 175903419

CID 175903419 (PubChem CID 175903419) has the molecular formula C42H52ClFN8O10 and a molecular weight of 883.37 g/mol.

Molecular Properties

Compound NameCID 175903419
PubChem CID175903419
Molecular FormulaC42H52ClFN8O10
Molecular Weight883.37 g/mol
Exact Mass882.35
IUPAC Name—
SMILESCc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CNC(=O)OC2CCCC3(C2)OO[C@]2(C[C@H]4C[C@@H]2[C@H](C(=O)NOC2CCCCO2)C4)O3)c2cc(F)cc(Cl)c2)c1
InChIInChI=1S/C42H52ClFN8O10/c1-24-20-45-39(48-29-7-11-56-12-8-29)50-36(24)52-22-34(47-23-52)38(54)49-33(26-15-27(43)17-28(44)16-26)21-46-40(55)58-30-5-4-9-41(19-30)60-42(62-61-41)18-25-13-31(32(42)14-25)37(53)51-59-35-6-2-3-10-57-35/h15-17,20,22-23,25,29-33,35H,2-14,18-19,21H2,1H3,(H,46,55)(H,49,54)(H,51,53)(H,45,48,50)/t25-,30?,31-,32-,33-,35?,41?,42+/m1/s1
InChIKeyRNZJNPGBMHRITQ-QAVYVRFLSA-N
XLogP5.49
TPSA207.54 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.37
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 170154183
N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 171106960
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[5-methyl-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carboxamide;sulfane
CID 158763190
N-[1-(3-chlorophenyl)prop-2-ynyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
CID 163977778
1-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]-N-[(3-methylphenyl)methyl]imidazole-4-carboxamide;sulfane
CID 162182996
2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid
CID 175776723
N-[(1S)-1-(3-chlorophenyl)-2-(1H-pyrrol-2-ylmethylamino)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dihydroimidazole-4-carboxamide
CID 170154191
N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 178056958
1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
N-[(1S)-2-amino-1-(3-fluoro-5-propan-2-ylphenyl)ethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 178056945
2-(3-chlorophenyl)-2-[3-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2H-imidazol-1-yl]ethanol
CID 146624471
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)ethyl]-3-hydroxypropanamide
CID 175250112

Frequently Asked Questions

What is the IUPAC name of CID 175903419?
The IUPAC name of CID 175903419 (CID 175903419) is not available.
What is the SMILES notation for CID 175903419?
The canonical SMILES for CID 175903419 is Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CNC(=O)OC2CCCC3(C2)OO[C@]2(C[C@H]4C[C@@H]2[C@H](C(=O)NOC2CCCCO2)C4)O3)c2cc(F)cc(Cl)c2)c1.
What is the InChIKey of CID 175903419?
The InChIKey is RNZJNPGBMHRITQ-QAVYVRFLSA-N. The full InChI is InChI=1S/C42H52ClFN8O10/c1-24-20-45-39(48-29-7-11-56-12-8-29)50-36(24)52-22-34(47-23-52)38(54)49-33(26-15-27(43)17-28(44)16-26)21-46-40(55)58-30-5-4-9-41(19-30)60-42(62-61-41)18-25-13-31(32(42)14-25)37(53)51-59-35-6-2-3-10-57-35/h15-17,20,22-23,25,29-33,35H,2-14,18-19,21H2,1H3,(H,46,55)(H,49,54)(H,51,53)(H,45,48,50)/t25-,30?,31-,32-,33-,35?,41?,42+/m1/s1.
What are the key properties of CID 175903419?
CID 175903419 has a molecular weight of 883.37 g/mol, XLogP of 5.49, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175903419 is sourced from PubChem (CID 175903419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).