(3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C29H32F3N5O3 — CID 162764817

IUPAC(3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCOc1cc(-c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N3CCOCC3)n2)ccn1
InChIInChI=1S/C29H32F3N5O3/c1-19-3-4-23(34-28(38)37-8-6-20(18-37)17-29(30,31)32)16-24(19)22-13-25(21-5-7-33-27(15-21)39-2)35-26(14-22)36-9-11-40-12-10-36/h3-5,7,13-16,20H,6,8-12,17-18H2,1-2H3,(H,34,38)/t20-/m0/s1
InChIKeyMNMFUZRVIGHUBZ-FQEVSTJZSA-N
MW555.60 g/mol
LogP5.77
Rot. Bonds6

About (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764817) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764817
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name(3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCOc1cc(-c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N3CCOCC3)n2)ccn1
InChIInChI=1S/C29H32F3N5O3/c1-19-3-4-23(34-28(38)37-8-6-20(18-37)17-29(30,31)32)16-24(19)22-13-25(21-5-7-33-27(15-21)39-2)35-26(14-22)36-9-11-40-12-10-36/h3-5,7,13-16,20H,6,8-12,17-18H2,1-2H3,(H,34,38)/t20-/m0/s1
InChIKeyMNMFUZRVIGHUBZ-FQEVSTJZSA-N
XLogP5.77
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764817) is (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is COc1cc(-c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N3CCOCC3)n2)ccn1.
What is the InChIKey of (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is MNMFUZRVIGHUBZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-19-3-4-23(34-28(38)37-8-6-20(18-37)17-29(30,31)32)16-24(19)22-13-25(21-5-7-33-27(15-21)39-2)35-26(14-22)36-9-11-40-12-10-36/h3-5,7,13-16,20H,6,8-12,17-18H2,1-2H3,(H,34,38)/t20-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2-methoxy-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).