N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide

C28H29ClN6O3 — CID 164610168

IUPACN-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
SMILESO=C(Nc1cncc(C(=O)NC2CCN(Cc3cccc(Cl)c3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIInChI=1S/C28H29ClN6O3/c29-22-3-1-2-18(12-22)17-35-10-7-23(8-11-35)32-28(38)21-13-24(16-30-15-21)33-27(37)20-6-9-31-25(14-20)34-26(36)19-4-5-19/h1-3,6,9,12-16,19,23H,4-5,7-8,10-11,17H2,(H,32,38)(H,33,37)(H,31,34,36)
InChIKeyQGTSXUHNDBYUKW-UHFFFAOYSA-N
MW533.03 g/mol
LogP4.13
Rot. Bonds8

About N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide

N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide (PubChem CID 164610168) has the molecular formula C28H29ClN6O3 and a molecular weight of 533.03 g/mol. Its IUPAC name is N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
PubChem CID164610168
Molecular FormulaC28H29ClN6O3
Molecular Weight533.03 g/mol
Exact Mass532.20
IUPAC NameN-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
SMILESO=C(Nc1cncc(C(=O)NC2CCN(Cc3cccc(Cl)c3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIInChI=1S/C28H29ClN6O3/c29-22-3-1-2-18(12-22)17-35-10-7-23(8-11-35)32-28(38)21-13-24(16-30-15-21)33-27(37)20-6-9-31-25(14-20)34-26(36)19-4-5-19/h1-3,6,9,12-16,19,23H,4-5,7-8,10-11,17H2,(H,32,38)(H,33,37)(H,31,34,36)
InChIKeyQGTSXUHNDBYUKW-UHFFFAOYSA-N
XLogP4.13
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The IUPAC name of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide (CID 164610168) is N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide is O=C(Nc1cncc(C(=O)NC2CCN(Cc3cccc(Cl)c3)CC2)c1)c1ccnc(NC(=O)C2CC2)c1.
What is the InChIKey of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The InChIKey is QGTSXUHNDBYUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3/c29-22-3-1-2-18(12-22)17-35-10-7-23(8-11-35)32-28(38)21-13-24(16-30-15-21)33-27(37)20-6-9-31-25(14-20)34-26(36)19-4-5-19/h1-3,6,9,12-16,19,23H,4-5,7-8,10-11,17H2,(H,32,38)(H,33,37)(H,31,34,36).
What are the key properties of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide has a molecular weight of 533.03 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]carbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide is sourced from PubChem (CID 164610168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).