6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C30H38ClN7O2 — CID 71458737

IUPAC6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(C(=O)Nc1cccnc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C30H38ClN7O2/c1-20-7-12-33-17-24(20)19-38(30(40)36-25-6-5-11-32-18-25)26-9-14-37(15-10-26)22(3)8-13-34-29(39)28-21(2)16-27(31)35-23(28)4/h5-7,11-12,16-18,22,26H,8-10,13-15,19H2,1-4H3,(H,34,39)(H,36,40)/t22-/m1/s1
InChIKeyYFCXGZOWAVGWJN-JOCHJYFZSA-N
MW564.13 g/mol
LogP5.16
Rot. Bonds9

About 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 71458737) has the molecular formula C30H38ClN7O2 and a molecular weight of 564.13 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID71458737
Molecular FormulaC30H38ClN7O2
Molecular Weight564.13 g/mol
Exact Mass563.28
IUPAC Name6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1ccncc1CN(C(=O)Nc1cccnc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C30H38ClN7O2/c1-20-7-12-33-17-24(20)19-38(30(40)36-25-6-5-11-32-18-25)26-9-14-37(15-10-26)22(3)8-13-34-29(39)28-21(2)16-27(31)35-23(28)4/h5-7,11-12,16-18,22,26H,8-10,13-15,19H2,1-4H3,(H,34,39)(H,36,40)/t22-/m1/s1
InChIKeyYFCXGZOWAVGWJN-JOCHJYFZSA-N
XLogP5.16
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.13
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 71458737) is 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1ccncc1CN(C(=O)Nc1cccnc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is YFCXGZOWAVGWJN-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H38ClN7O2/c1-20-7-12-33-17-24(20)19-38(30(40)36-25-6-5-11-32-18-25)26-9-14-37(15-10-26)22(3)8-13-34-29(39)28-21(2)16-27(31)35-23(28)4/h5-7,11-12,16-18,22,26H,8-10,13-15,19H2,1-4H3,(H,34,39)(H,36,40)/t22-/m1/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 564.13 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(pyridin-3-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 71458737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).