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

C31H28F3N5O3 — CID 122623237

IUPAC5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide
SMILESO=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/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)/t23-,24-/m0/s1
InChIKeyJALXHZMVUDJAJP-ZEQRLZLVSA-N
MW575.59 g/mol
LogP4.96
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

5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide (PubChem CID 122623237) has the molecular formula C31H28F3N5O3 and a molecular weight of 575.59 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.

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
PubChem CID122623237
Molecular FormulaC31H28F3N5O3
Molecular Weight575.59 g/mol
Exact Mass575.21
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
SMILESO=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/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)/t23-,24-/m0/s1
InChIKeyJALXHZMVUDJAJP-ZEQRLZLVSA-N
XLogP4.96
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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?
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 (CID 122623237) 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.
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?
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 is 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?
The InChIKey is JALXHZMVUDJAJP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H28F3N5O3/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)/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?
5-(3,4-difluorophenyl)-N-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxy-3-pyridinyl]-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carboxamide has a molecular weight of 575.59 g/mol, XLogP of 4.96, 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 is sourced from PubChem (CID 122623237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).