6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide

C32H36ClF3N4O3 — CID 90254899

IUPAC6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1nc(Cl)ccc1F)CC1(CCC1)O2
InChIInChI=1S/C32H36ClF3N4O3/c1-31(2,3)14-19-11-22-25(15-32(7-4-8-32)43-30(22)38-16-19)37-17-26(41)24(12-18-9-20(34)13-21(35)10-18)39-29(42)28-23(36)5-6-27(33)40-28/h5-6,9-11,13,16,24-26,37,41H,4,7-8,12,14-15,17H2,1-3H3,(H,39,42)/t24-,25-,26+/m0/s1
InChIKeyNGPZZTWMAFTCIT-KKUQBAQOSA-N
MW617.11 g/mol
LogP5.87
Rot. Bonds9

About 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide

6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide (PubChem CID 90254899) has the molecular formula C32H36ClF3N4O3 and a molecular weight of 617.11 g/mol. Its IUPAC name is 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide
PubChem CID90254899
Molecular FormulaC32H36ClF3N4O3
Molecular Weight617.11 g/mol
Exact Mass616.24
IUPAC Name6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1nc(Cl)ccc1F)CC1(CCC1)O2
InChIInChI=1S/C32H36ClF3N4O3/c1-31(2,3)14-19-11-22-25(15-32(7-4-8-32)43-30(22)38-16-19)37-17-26(41)24(12-18-9-20(34)13-21(35)10-18)39-29(42)28-23(36)5-6-27(33)40-28/h5-6,9-11,13,16,24-26,37,41H,4,7-8,12,14-15,17H2,1-3H3,(H,39,42)/t24-,25-,26+/m0/s1
InChIKeyNGPZZTWMAFTCIT-KKUQBAQOSA-N
XLogP5.87
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.11
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide (CID 90254899) is 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide is CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1nc(Cl)ccc1F)CC1(CCC1)O2.
What is the InChIKey of 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide?
The InChIKey is NGPZZTWMAFTCIT-KKUQBAQOSA-N. The full InChI is InChI=1S/C32H36ClF3N4O3/c1-31(2,3)14-19-11-22-25(15-32(7-4-8-32)43-30(22)38-16-19)37-17-26(41)24(12-18-9-20(34)13-21(35)10-18)39-29(42)28-23(36)5-6-27(33)40-28/h5-6,9-11,13,16,24-26,37,41H,4,7-8,12,14-15,17H2,1-3H3,(H,39,42)/t24-,25-,26+/m0/s1.
What are the key properties of 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide?
6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide has a molecular weight of 617.11 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-3-fluoropyridine-2-carboxamide is sourced from PubChem (CID 90254899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).