5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride

C31H30Cl2F3N5O3 — CID 140856243

IUPAC5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cnc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1cnc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C31H28F3N5O3.2ClH/c32-21-4-1-18(2-5-21)26-13-22(15-38-31(26)42-24-8-10-36-17-24)39-29(40)20-11-25(19-3-6-27(33)28(34)12-19)30(37-14-20)41-23-7-9-35-16-23;;/h1-6,11-15,23-24,35-36H,7-10,16-17H2,(H,39,40);2*1H/t23-,24-;;/m0../s1
InChIKeyRFMMQQVUAITZFO-WLKYSPGFSA-N
MW648.51 g/mol
LogP5.81
Rot. Bonds8

About 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride

5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride (PubChem CID 140856243) has the molecular formula C31H30Cl2F3N5O3 and a molecular weight of 648.51 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride
PubChem CID140856243
Molecular FormulaC31H30Cl2F3N5O3
Molecular Weight648.51 g/mol
Exact Mass647.17
IUPAC Name5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cnc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1cnc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C31H28F3N5O3.2ClH/c32-21-4-1-18(2-5-21)26-13-22(15-38-31(26)42-24-8-10-36-17-24)39-29(40)20-11-25(19-3-6-27(33)28(34)12-19)30(37-14-20)41-23-7-9-35-16-23;;/h1-6,11-15,23-24,35-36H,7-10,16-17H2,(H,39,40);2*1H/t23-,24-;;/m0../s1
InChIKeyRFMMQQVUAITZFO-WLKYSPGFSA-N
XLogP5.81
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.51
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-[(2S)-oxolan-2-ylmethyl]-2,3-diphenylfuro[2,3-b]pyridin-4-amine
CID 11603130
N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90407961
5-[[3-[(3-Fluoro-4-pyridin-3-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124155918
5-[[3-[(3-Fluoro-4-pyridin-4-ylbenzoyl)amino]phenyl]methoxy]pyridine-3-carboxamide
CID 124156888
N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 117610082
US11339157, Example 3
CID 142566514
US11339157, Example 8
CID 142566530
N-(4-fluorophenyl)-6-[2-oxo-2-(pyridin-3-ylamino)ethoxy]pyridine-3-carboxamide
CID 44285279
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CID 45166729
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CID 140856214
N-[4-[(2S)-morpholin-2-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 56836056
(S)-N-(1-(4-fluorobenzyl)piperidin-4-yl)-5-(3-(4-fluorophenoxy) pyrrolidine-1-carbonyl)picolinamide
CID 58073186

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride?
The IUPAC name of 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride (CID 140856243) is 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1cnc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1cnc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride?
The InChIKey is RFMMQQVUAITZFO-WLKYSPGFSA-N. The full InChI is InChI=1S/C31H28F3N5O3.2ClH/c32-21-4-1-18(2-5-21)26-13-22(15-38-31(26)42-24-8-10-36-17-24)39-29(40)20-11-25(19-3-6-27(33)28(34)12-19)30(37-14-20)41-23-7-9-35-16-23;;/h1-6,11-15,23-24,35-36H,7-10,16-17H2,(H,39,40);2*1H/t23-,24-;;/m0../s1.
What are the key properties of 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride?
5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride has a molecular weight of 648.51 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 140856243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).