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

C32H38F2N4O3 — CID 71453520

IUPACN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1F)CC1(CCC1)O2
InChIInChI=1S/C32H38F2N4O3/c1-31(2,3)16-21-14-24-26(17-32(11-5-12-32)41-30(24)37-18-21)36-19-27(39)25(15-20-7-9-22(33)10-8-20)38-29(40)23-6-4-13-35-28(23)34/h4,6-10,13-14,18,25-27,36,39H,5,11-12,15-17,19H2,1-3H3,(H,38,40)/t25-,26-,27+/m0/s1
InChIKeyBYTJKUAXMDZACZ-GMQQYTKMSA-N
MW564.68 g/mol
LogP5.08
Rot. Bonds9

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

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide (PubChem CID 71453520) has the molecular formula C32H38F2N4O3 and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide
PubChem CID71453520
Molecular FormulaC32H38F2N4O3
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1F)CC1(CCC1)O2
InChIInChI=1S/C32H38F2N4O3/c1-31(2,3)16-21-14-24-26(17-32(11-5-12-32)41-30(24)37-18-21)36-19-27(39)25(15-20-7-9-22(33)10-8-20)38-29(40)23-6-4-13-35-28(23)34/h4,6-10,13-14,18,25-27,36,39H,5,11-12,15-17,19H2,1-3H3,(H,38,40)/t25-,26-,27+/m0/s1
InChIKeyBYTJKUAXMDZACZ-GMQQYTKMSA-N
XLogP5.08
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.08
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 N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide (CID 71453520) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide is CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccnc1F)CC1(CCC1)O2.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide?
The InChIKey is BYTJKUAXMDZACZ-GMQQYTKMSA-N. The full InChI is InChI=1S/C32H38F2N4O3/c1-31(2,3)16-21-14-24-26(17-32(11-5-12-32)41-30(24)37-18-21)36-19-27(39)25(15-20-7-9-22(33)10-8-20)38-29(40)23-6-4-13-35-28(23)34/h4,6-10,13-14,18,25-27,36,39H,5,11-12,15-17,19H2,1-3H3,(H,38,40)/t25-,26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide?
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 71453520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).