N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide

C33H34FN5O5S — CID 66710548

IUPACN-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@H]4F)nc3)CC2)cc1
InChIInChI=1S/C33H34FN5O5S/c1-45(43,44)27-9-6-24(7-10-27)31(40)25-12-16-39(17-13-25)33(42)26-8-11-30(36-19-26)32(41)37-29-14-15-38(21-28(29)34)20-23-4-2-22(18-35)3-5-23/h2-11,19,25,28-29H,12-17,20-21H2,1H3,(H,37,41)/t28-,29-/m1/s1
InChIKeyIKZUOIYXCIBCLH-FQLXRVMXSA-N
MW631.73 g/mol
LogP3.43
Rot. Bonds8

About N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide

N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710548) has the molecular formula C33H34FN5O5S and a molecular weight of 631.73 g/mol. Its IUPAC name is N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID66710548
Molecular FormulaC33H34FN5O5S
Molecular Weight631.73 g/mol
Exact Mass631.23
IUPAC NameN-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@H]4F)nc3)CC2)cc1
InChIInChI=1S/C33H34FN5O5S/c1-45(43,44)27-9-6-24(7-10-27)31(40)25-12-16-39(17-13-25)33(42)26-8-11-30(36-19-26)32(41)37-29-14-15-38(21-28(29)34)20-23-4-2-22(18-35)3-5-23/h2-11,19,25,28-29H,12-17,20-21H2,1H3,(H,37,41)/t28-,29-/m1/s1
InChIKeyIKZUOIYXCIBCLH-FQLXRVMXSA-N
XLogP3.43
TPSA140.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.73
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide (CID 66710548) is N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide is CS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@H]4F)nc3)CC2)cc1.
What is the InChIKey of N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is IKZUOIYXCIBCLH-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H34FN5O5S/c1-45(43,44)27-9-6-24(7-10-27)31(40)25-12-16-39(17-13-25)33(42)26-8-11-30(36-19-26)32(41)37-29-14-15-38(21-28(29)34)20-23-4-2-22(18-35)3-5-23/h2-11,19,25,28-29H,12-17,20-21H2,1H3,(H,37,41)/t28-,29-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide?
N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 631.73 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).