6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide

C23H21ClF3N5O3 — CID 118195285

IUPAC6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
SMILESCO[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(F)c2)C[C@@H]1N
InChIInChI=1S/C23H21ClF3N5O3/c1-34-20-12-32(11-19(20)28)21-18(13-6-15(25)10-29-8-13)7-14(9-30-21)22(33)31-16-2-4-17(5-3-16)35-23(24,26)27/h2-10,19-20H,11-12,28H2,1H3,(H,31,33)/t19-,20-/m0/s1
InChIKeyPVNLJYOWGMEBRH-PMACEKPBSA-N
MW507.90 g/mol
LogP3.87
Rot. Bonds7

About 6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide

6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 118195285) has the molecular formula C23H21ClF3N5O3 and a molecular weight of 507.90 g/mol. Its IUPAC name is 6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
PubChem CID118195285
Molecular FormulaC23H21ClF3N5O3
Molecular Weight507.90 g/mol
Exact Mass507.13
IUPAC Name6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide
SMILESCO[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(F)c2)C[C@@H]1N
InChIInChI=1S/C23H21ClF3N5O3/c1-34-20-12-32(11-19(20)28)21-18(13-6-15(25)10-29-8-13)7-14(9-30-21)22(33)31-16-2-4-17(5-3-16)35-23(24,26)27/h2-10,19-20H,11-12,28H2,1H3,(H,31,33)/t19-,20-/m0/s1
InChIKeyPVNLJYOWGMEBRH-PMACEKPBSA-N
XLogP3.87
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide (CID 118195285) is 6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide is CO[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(F)c2)C[C@@H]1N.
What is the InChIKey of 6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is PVNLJYOWGMEBRH-PMACEKPBSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3/c1-34-20-12-32(11-19(20)28)21-18(13-6-15(25)10-29-8-13)7-14(9-30-21)22(33)31-16-2-4-17(5-3-16)35-23(24,26)27/h2-10,19-20H,11-12,28H2,1H3,(H,31,33)/t19-,20-/m0/s1.
What are the key properties of 6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide?
6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 507.90 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(5-fluoro-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 118195285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).