6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide

C32H41ClN6O2 — CID 87570929

IUPAC6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N([C@H](C)c3ccc[nH]3)CC2c2ccccc2)CC1
InChIInChI=1S/C32H41ClN6O2/c1-21-19-29(33)36-23(3)30(21)31(40)35-16-12-22(2)37-17-13-26(14-18-37)39-28(25-9-6-5-7-10-25)20-38(32(39)41)24(4)27-11-8-15-34-27/h5-11,15,19,22,24,26,28,34H,12-14,16-18,20H2,1-4H3,(H,35,40)/t22?,24-,28?/m1/s1
InChIKeyZESRALNNSNVGPK-FTVIIMBUSA-N
MW577.17 g/mol
LogP5.89
Rot. Bonds9

About 6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 87570929) has the molecular formula C32H41ClN6O2 and a molecular weight of 577.17 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID87570929
Molecular FormulaC32H41ClN6O2
Molecular Weight577.17 g/mol
Exact Mass576.30
IUPAC Name6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N([C@H](C)c3ccc[nH]3)CC2c2ccccc2)CC1
InChIInChI=1S/C32H41ClN6O2/c1-21-19-29(33)36-23(3)30(21)31(40)35-16-12-22(2)37-17-13-26(14-18-37)39-28(25-9-6-5-7-10-25)20-38(32(39)41)24(4)27-11-8-15-34-27/h5-11,15,19,22,24,26,28,34H,12-14,16-18,20H2,1-4H3,(H,35,40)/t22?,24-,28?/m1/s1
InChIKeyZESRALNNSNVGPK-FTVIIMBUSA-N
XLogP5.89
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.17
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 87570929) is 6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N([C@H](C)c3ccc[nH]3)CC2c2ccccc2)CC1.
What is the InChIKey of 6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is ZESRALNNSNVGPK-FTVIIMBUSA-N. The full InChI is InChI=1S/C32H41ClN6O2/c1-21-19-29(33)36-23(3)30(21)31(40)35-16-12-22(2)37-17-13-26(14-18-37)39-28(25-9-6-5-7-10-25)20-38(32(39)41)24(4)27-11-8-15-34-27/h5-11,15,19,22,24,26,28,34H,12-14,16-18,20H2,1-4H3,(H,35,40)/t22?,24-,28?/m1/s1.
What are the key properties of 6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 577.17 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4-dimethyl-N-[3-[4-[2-oxo-5-phenyl-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 87570929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).