N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

C37H42Cl3N5O3 — CID 142696524

About N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide

N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 142696524) has the molecular formula C37H42Cl3N5O3 and a molecular weight of 711.13 g/mol. Its IUPAC name is N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 142696524
• Molecular Formula: C37H42Cl3N5O3
• Molecular Weight: 711.13 g/mol
• Exact Mass: 709.24
• IUPAC Name: N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
• SMILES: Cc1cc(Cl)c(O[C@@H]2CCN(c3ccc(C4CCNCC4C(=O)N(Cc4cc(CNC(=O)C5CC5)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
• InChI: InChI=1S/C37H42Cl3N5O3/c1-22-14-32(39)35(33(40)15-22)48-28-11-13-44(21-28)34-9-5-25(18-42-34)29-10-12-41-19-30(29)37(47)45(27-6-7-27)20-26-16-23(2-8-31(26)38)17-43-36(46)24-3-4-24/h2,5,8-9,14-16,18,24,27-30,41H,3-4,6-7,10-13,17,19-21H2,1H3,(H,43,46)/t28-,29?,30?/m1/s1
• InChIKey: LRCQBEKWFHUHKF-AYMNYOFFSA-N
• XLogP: 6.92
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.13
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (CID 142696524) is N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

The canonical SMILES for N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is Cc1cc(Cl)c(O[C@@H]2CCN(c3ccc(C4CCNCC4C(=O)N(Cc4cc(CNC(=O)C5CC5)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1.

What is the InChIKey of N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

The InChIKey is LRCQBEKWFHUHKF-AYMNYOFFSA-N. The full InChI is InChI=1S/C37H42Cl3N5O3/c1-22-14-32(39)35(33(40)15-22)48-28-11-13-44(21-28)34-9-5-25(18-42-34)29-10-12-41-19-30(29)37(47)45(27-6-7-27)20-26-16-23(2-8-31(26)38)17-43-36(46)24-3-4-24/h2,5,8-9,14-16,18,24,27-30,41H,3-4,6-7,10-13,17,19-21H2,1H3,(H,43,46)/t28-,29?,30?/m1/s1.

What are the key properties of N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?

N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 711.13 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 142696524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).