6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide

C25H26ClF2N3O2 — CID 10277090

IUPAC6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C25H26ClF2N3O2/c1-2-16-4-3-5-17(8-16)13-29-15-23(32)22(11-18-9-20(27)12-21(28)10-18)31-25(33)19-6-7-24(26)30-14-19/h3-10,12,14,22-23,29,32H,2,11,13,15H2,1H3,(H,31,33)/t22-,23+/m0/s1
InChIKeySMRXAKRCIMXEJK-XZOQPEGZSA-N
MW473.95 g/mol
LogP4.07
Rot. Bonds10

About 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide

6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide (PubChem CID 10277090) has the molecular formula C25H26ClF2N3O2 and a molecular weight of 473.95 g/mol. Its IUPAC name is 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
PubChem CID10277090
Molecular FormulaC25H26ClF2N3O2
Molecular Weight473.95 g/mol
Exact Mass473.17
IUPAC Name6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C25H26ClF2N3O2/c1-2-16-4-3-5-17(8-16)13-29-15-23(32)22(11-18-9-20(27)12-21(28)10-18)31-25(33)19-6-7-24(26)30-14-19/h3-10,12,14,22-23,29,32H,2,11,13,15H2,1H3,(H,31,33)/t22-,23+/m0/s1
InChIKeySMRXAKRCIMXEJK-XZOQPEGZSA-N
XLogP4.07
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide (CID 10277090) is 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(Cl)nc2)c1.
What is the InChIKey of 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide?
The InChIKey is SMRXAKRCIMXEJK-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H26ClF2N3O2/c1-2-16-4-3-5-17(8-16)13-29-15-23(32)22(11-18-9-20(27)12-21(28)10-18)31-25(33)19-6-7-24(26)30-14-19/h3-10,12,14,22-23,29,32H,2,11,13,15H2,1H3,(H,31,33)/t22-,23+/m0/s1.
What are the key properties of 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide?
6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide has a molecular weight of 473.95 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10277090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).