N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C32H31F4N7O3 — CID 46212524

IUPACN-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N[C@H]2CCN(C(=O)Nc3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C32H31F4N7O3/c33-24-8-4-5-9-25(24)40-30(45)43-17-14-23(19-43)38-26-11-10-22(18-37-26)39-29(44)27-28(32(34,35)36)41-31(46-27)42-15-12-21(13-16-42)20-6-2-1-3-7-20/h1-11,18,21,23H,12-17,19H2,(H,37,38)(H,39,44)(H,40,45)/t23-/m0/s1
InChIKeyLKQULOJZUIFGMG-QHCPKHFHSA-N
MW637.64 g/mol
LogP6.58
Rot. Bonds7

About N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212524) has the molecular formula C32H31F4N7O3 and a molecular weight of 637.64 g/mol. Its IUPAC name is N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212524
Molecular FormulaC32H31F4N7O3
Molecular Weight637.64 g/mol
Exact Mass637.24
IUPAC NameN-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N[C@H]2CCN(C(=O)Nc3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C32H31F4N7O3/c33-24-8-4-5-9-25(24)40-30(45)43-17-14-23(19-43)38-26-11-10-22(18-37-26)39-29(44)27-28(32(34,35)36)41-31(46-27)42-15-12-21(13-16-42)20-6-2-1-3-7-20/h1-11,18,21,23H,12-17,19H2,(H,37,38)(H,39,44)(H,40,45)/t23-/m0/s1
InChIKeyLKQULOJZUIFGMG-QHCPKHFHSA-N
XLogP6.58
TPSA115.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212524) is N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N[C@H]2CCN(C(=O)Nc3ccccc3F)C2)nc1)c1oc(N2CCC(c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is LKQULOJZUIFGMG-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H31F4N7O3/c33-24-8-4-5-9-25(24)40-30(45)43-17-14-23(19-43)38-26-11-10-22(18-37-26)39-29(44)27-28(32(34,35)36)41-31(46-27)42-15-12-21(13-16-42)20-6-2-1-3-7-20/h1-11,18,21,23H,12-17,19H2,(H,37,38)(H,39,44)(H,40,45)/t23-/m0/s1.
What are the key properties of N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 637.64 g/mol, XLogP of 6.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(3S)-1-[(2-fluorophenyl)carbamoyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).