4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide

C32H35F3N6O3 — CID 162589932

IUPAC4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide
SMILES[H]/N=C(\c1ccncc1)c1cc(C(=O)N[C@@H]2CC[C@@H](C(=O)N3CCC(F)(F)CC3)N(Cc3c(F)cccc3OC)C2)ccc1N
InChIInChI=1S/C32H35F3N6O3/c1-44-28-4-2-3-25(33)24(28)19-41-18-22(6-8-27(41)31(43)40-15-11-32(34,35)12-16-40)39-30(42)21-5-7-26(36)23(17-21)29(37)20-9-13-38-14-10-20/h2-5,7,9-10,13-14,17,22,27,37H,6,8,11-12,15-16,18-19,36H2,1H3,(H,39,42)/b37-29+/t22-,27+/m1/s1
InChIKeyGIFOZXXVPXQDGQ-SDIHSYSKSA-N
MW608.67 g/mol
LogP4.25
Rot. Bonds8

About 4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide

4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide (PubChem CID 162589932) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is 4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide.

Molecular Properties

Compound Name4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide
PubChem CID162589932
Molecular FormulaC32H35F3N6O3
Molecular Weight608.67 g/mol
Exact Mass608.27
IUPAC Name4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide
SMILES[H]/N=C(\c1ccncc1)c1cc(C(=O)N[C@@H]2CC[C@@H](C(=O)N3CCC(F)(F)CC3)N(Cc3c(F)cccc3OC)C2)ccc1N
InChIInChI=1S/C32H35F3N6O3/c1-44-28-4-2-3-25(33)24(28)19-41-18-22(6-8-27(41)31(43)40-15-11-32(34,35)12-16-40)39-30(42)21-5-7-26(36)23(17-21)29(37)20-9-13-38-14-10-20/h2-5,7,9-10,13-14,17,22,27,37H,6,8,11-12,15-16,18-19,36H2,1H3,(H,39,42)/b37-29+/t22-,27+/m1/s1
InChIKeyGIFOZXXVPXQDGQ-SDIHSYSKSA-N
XLogP4.25
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide?
The IUPAC name of 4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide (CID 162589932) is 4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide.
What is the SMILES notation for 4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide?
The canonical SMILES for 4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide is [H]/N=C(\c1ccncc1)c1cc(C(=O)N[C@@H]2CC[C@@H](C(=O)N3CCC(F)(F)CC3)N(Cc3c(F)cccc3OC)C2)ccc1N.
What is the InChIKey of 4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide?
The InChIKey is GIFOZXXVPXQDGQ-SDIHSYSKSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-44-28-4-2-3-25(33)24(28)19-41-18-22(6-8-27(41)31(43)40-15-11-32(34,35)12-16-40)39-30(42)21-5-7-26(36)23(17-21)29(37)20-9-13-38-14-10-20/h2-5,7,9-10,13-14,17,22,27,37H,6,8,11-12,15-16,18-19,36H2,1H3,(H,39,42)/b37-29+/t22-,27+/m1/s1.
What are the key properties of 4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide?
4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide has a molecular weight of 608.67 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R,6S)-6-(4,4-difluoropiperidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(pyridine-4-carboximidoyl)benzamide is sourced from PubChem (CID 162589932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).