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

C28H31F3N6O2 — CID 162764811

IUPAC(3S)-N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccnc(N)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H31F3N6O2/c1-18-2-3-22(34-27(38)37-7-5-19(17-37)16-28(29,30)31)15-23(18)21-12-24(20-4-6-33-25(32)13-20)35-26(14-21)36-8-10-39-11-9-36/h2-4,6,12-15,19H,5,7-11,16-17H2,1H3,(H2,32,33)(H,34,38)/t19-/m0/s1
InChIKeyAGEWCTYAIADDSL-IBGZPJMESA-N
MW540.59 g/mol
LogP5.34
Rot. Bonds5

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

(3S)-N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764811) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-amino-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-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764811
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC Name(3S)-N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccnc(N)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H31F3N6O2/c1-18-2-3-22(34-27(38)37-7-5-19(17-37)16-28(29,30)31)15-23(18)21-12-24(20-4-6-33-25(32)13-20)35-26(14-21)36-8-10-39-11-9-36/h2-4,6,12-15,19H,5,7-11,16-17H2,1H3,(H2,32,33)(H,34,38)/t19-/m0/s1
InChIKeyAGEWCTYAIADDSL-IBGZPJMESA-N
XLogP5.34
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(2-amino-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-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764811) is (3S)-N-[3-[2-(2-amino-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-amino-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-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccnc(N)c2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is AGEWCTYAIADDSL-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-18-2-3-22(34-27(38)37-7-5-19(17-37)16-28(29,30)31)15-23(18)21-12-24(20-4-6-33-25(32)13-20)35-26(14-21)36-8-10-39-11-9-36/h2-4,6,12-15,19H,5,7-11,16-17H2,1H3,(H2,32,33)(H,34,38)/t19-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2-amino-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).