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

C35H40Cl3F2N5O2 — CID 24743330

IUPAC(3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)N(Cc4cc(CNCC(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
InChIInChI=1S/C35H40Cl3F2N5O2/c1-21-12-30(37)34(31(38)13-21)47-26-9-11-44(20-26)33-7-3-23(16-43-33)27-8-10-41-17-28(27)35(46)45(25-4-5-25)19-24-14-22(2-6-29(24)36)15-42-18-32(39)40/h2-3,6-7,12-14,16,25-28,32,41-42H,4-5,8-11,15,17-20H2,1H3/t26-,27+,28-/m0/s1
InChIKeyYCWNFHFYJHSJEQ-IARZGTGTSA-N
MW707.09 g/mol
LogP7.25
Rot. Bonds12

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

(3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (PubChem CID 24743330) has the molecular formula C35H40Cl3F2N5O2 and a molecular weight of 707.09 g/mol. Its IUPAC name is (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
PubChem CID24743330
Molecular FormulaC35H40Cl3F2N5O2
Molecular Weight707.09 g/mol
Exact Mass705.22
IUPAC Name(3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide
SMILESCc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)N(Cc4cc(CNCC(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1
InChIInChI=1S/C35H40Cl3F2N5O2/c1-21-12-30(37)34(31(38)13-21)47-26-9-11-44(20-26)33-7-3-23(16-43-33)27-8-10-41-17-28(27)35(46)45(25-4-5-25)19-24-14-22(2-6-29(24)36)15-42-18-32(39)40/h2-3,6-7,12-14,16,25-28,32,41-42H,4-5,8-11,15,17-20H2,1H3/t26-,27+,28-/m0/s1
InChIKeyYCWNFHFYJHSJEQ-IARZGTGTSA-N
XLogP7.25
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.09
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide (CID 24743330) is (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is Cc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@H]4CCNC[C@@H]4C(=O)N(Cc4cc(CNCC(F)F)ccc4Cl)C4CC4)cn3)C2)c(Cl)c1.
What is the InChIKey of (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
The InChIKey is YCWNFHFYJHSJEQ-IARZGTGTSA-N. The full InChI is InChI=1S/C35H40Cl3F2N5O2/c1-21-12-30(37)34(31(38)13-21)47-26-9-11-44(20-26)33-7-3-23(16-43-33)27-8-10-41-17-28(27)35(46)45(25-4-5-25)19-24-14-22(2-6-29(24)36)15-42-18-32(39)40/h2-3,6-7,12-14,16,25-28,32,41-42H,4-5,8-11,15,17-20H2,1H3/t26-,27+,28-/m0/s1.
What are the key properties of (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide?
(3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide has a molecular weight of 707.09 g/mol, XLogP of 7.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-chloro-5-[(2,2-difluoroethylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 24743330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).