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

C32H31Cl2F3N4O3 — CID 140856214

IUPAC3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cnc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C32H29F3N4O3.2ClH/c33-22-5-1-19(2-6-22)27-15-23(16-38-32(27)42-25-10-12-37-18-25)39-31(40)21-4-8-30(41-24-9-11-36-17-24)26(13-21)20-3-7-28(34)29(35)14-20;;/h1-8,13-16,24-25,36-37H,9-12,17-18H2,(H,39,40);2*1H/t24-,25-;;/m0../s1
InChIKeyCLGSCOKRJWNWGQ-LXTBHBSOSA-N
MW647.53 g/mol
LogP6.41
Rot. Bonds8

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

3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (PubChem CID 140856214) has the molecular formula C32H31Cl2F3N4O3 and a molecular weight of 647.53 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
PubChem CID140856214
Molecular FormulaC32H31Cl2F3N4O3
Molecular Weight647.53 g/mol
Exact Mass646.17
IUPAC Name3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cnc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C32H29F3N4O3.2ClH/c33-22-5-1-19(2-6-22)27-15-23(16-38-32(27)42-25-10-12-37-18-25)39-31(40)21-4-8-30(41-24-9-11-36-17-24)26(13-21)20-3-7-28(34)29(35)14-20;;/h1-8,13-16,24-25,36-37H,9-12,17-18H2,(H,39,40);2*1H/t24-,25-;;/m0../s1
InChIKeyCLGSCOKRJWNWGQ-LXTBHBSOSA-N
XLogP6.41
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.53
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (CID 140856214) is 3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is Cl.Cl.O=C(Nc1cnc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The InChIKey is CLGSCOKRJWNWGQ-LXTBHBSOSA-N. The full InChI is InChI=1S/C32H29F3N4O3.2ClH/c33-22-5-1-19(2-6-22)27-15-23(16-38-32(27)42-25-10-12-37-18-25)39-31(40)21-4-8-30(41-24-9-11-36-17-24)26(13-21)20-3-7-28(34)29(35)14-20;;/h1-8,13-16,24-25,36-37H,9-12,17-18H2,(H,39,40);2*1H/t24-,25-;;/m0../s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride has a molecular weight of 647.53 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is sourced from PubChem (CID 140856214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).