6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C31H38ClF2N5O2 — CID 44512240

IUPAC6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1c(F)cc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1F
InChIInChI=1S/C31H38ClF2N5O2/c1-19-6-10-35-17-23(19)18-39(25-15-26(33)30(41-5)27(34)16-25)24-8-12-38(13-9-24)21(3)7-11-36-31(40)29-20(2)14-28(32)37-22(29)4/h6,10,14-17,21,24H,7-9,11-13,18H2,1-5H3,(H,36,40)/t21-/m1/s1
InChIKeyICBDGJCCYFBTSZ-OAQYLSRUSA-N
MW586.13 g/mol
LogP6.02
Rot. Bonds10

About 6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 44512240) has the molecular formula C31H38ClF2N5O2 and a molecular weight of 586.13 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID44512240
Molecular FormulaC31H38ClF2N5O2
Molecular Weight586.13 g/mol
Exact Mass585.27
IUPAC Name6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCOc1c(F)cc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1F
InChIInChI=1S/C31H38ClF2N5O2/c1-19-6-10-35-17-23(19)18-39(25-15-26(33)30(41-5)27(34)16-25)24-8-12-38(13-9-24)21(3)7-11-36-31(40)29-20(2)14-28(32)37-22(29)4/h6,10,14-17,21,24H,7-9,11-13,18H2,1-5H3,(H,36,40)/t21-/m1/s1
InChIKeyICBDGJCCYFBTSZ-OAQYLSRUSA-N
XLogP6.02
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.13
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 44512240) is 6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COc1c(F)cc(N(Cc2cnccc2C)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1F.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is ICBDGJCCYFBTSZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H38ClF2N5O2/c1-19-6-10-35-17-23(19)18-39(25-15-26(33)30(41-5)27(34)16-25)24-8-12-38(13-9-24)21(3)7-11-36-31(40)29-20(2)14-28(32)37-22(29)4/h6,10,14-17,21,24H,7-9,11-13,18H2,1-5H3,(H,36,40)/t21-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 586.13 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[3,5-difluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 44512240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).