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

C29H31ClN6O3 — CID 164622186

IUPACN-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
SMILESO=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C29H31ClN6O3/c30-24-3-1-2-20(12-24)18-36-10-7-19(8-11-36)15-33-27(37)23-13-25(17-31-16-23)34-29(39)22-6-9-32-26(14-22)35-28(38)21-4-5-21/h1-3,6,9,12-14,16-17,19,21H,4-5,7-8,10-11,15,18H2,(H,33,37)(H,34,39)(H,32,35,38)
InChIKeyWNJKRYQIWPFOOG-UHFFFAOYSA-N
MW547.06 g/mol
LogP4.37
Rot. Bonds9

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

N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide (PubChem CID 164622186) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
PubChem CID164622186
Molecular FormulaC29H31ClN6O3
Molecular Weight547.06 g/mol
Exact Mass546.21
IUPAC NameN-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide
SMILESO=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIInChI=1S/C29H31ClN6O3/c30-24-3-1-2-20(12-24)18-36-10-7-19(8-11-36)15-33-27(37)23-13-25(17-31-16-23)34-29(39)22-6-9-32-26(14-22)35-28(38)21-4-5-21/h1-3,6,9,12-14,16-17,19,21H,4-5,7-8,10-11,15,18H2,(H,33,37)(H,34,39)(H,32,35,38)
InChIKeyWNJKRYQIWPFOOG-UHFFFAOYSA-N
XLogP4.37
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 54.37
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]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The IUPAC name of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide (CID 164622186) is N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide is O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1.
What is the InChIKey of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
The InChIKey is WNJKRYQIWPFOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c30-24-3-1-2-20(12-24)18-36-10-7-19(8-11-36)15-33-27(37)23-13-25(17-31-16-23)34-29(39)22-6-9-32-26(14-22)35-28(38)21-4-5-21/h1-3,6,9,12-14,16-17,19,21H,4-5,7-8,10-11,15,18H2,(H,33,37)(H,34,39)(H,32,35,38).
What are the key properties of N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide?
N-[5-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide has a molecular weight of 547.06 g/mol, XLogP of 4.37, 9 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]methylcarbamoyl]-3-pyridinyl]-2-(cyclopropanecarbonylamino)pyridine-4-carboxamide is sourced from PubChem (CID 164622186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).