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

C29H30F5N5O2 — CID 162764711

IUPAC(3S)-N-[3-[2-[2-(difluoromethyl)-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(C(F)F)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H30F5N5O2/c1-18-2-3-22(36-28(40)39-7-5-19(17-39)16-29(32,33)34)15-23(18)21-13-24(20-4-6-35-25(12-20)27(30)31)37-26(14-21)38-8-10-41-11-9-38/h2-4,6,12-15,19,27H,5,7-11,16-17H2,1H3,(H,36,40)/t19-/m0/s1
InChIKeyQRXHPIYTOSJXNL-IBGZPJMESA-N
MW575.58 g/mol
LogP6.70
Rot. Bonds6

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

(3S)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764711) has the molecular formula C29H30F5N5O2 and a molecular weight of 575.58 g/mol. Its IUPAC name is (3S)-N-[3-[2-[2-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764711
Molecular FormulaC29H30F5N5O2
Molecular Weight575.58 g/mol
Exact Mass575.23
IUPAC Name(3S)-N-[3-[2-[2-(difluoromethyl)-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(C(F)F)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C29H30F5N5O2/c1-18-2-3-22(36-28(40)39-7-5-19(17-39)16-29(32,33)34)15-23(18)21-13-24(20-4-6-35-25(12-20)27(30)31)37-26(14-21)38-8-10-41-11-9-38/h2-4,6,12-15,19,27H,5,7-11,16-17H2,1H3,(H,36,40)/t19-/m0/s1
InChIKeyQRXHPIYTOSJXNL-IBGZPJMESA-N
XLogP6.70
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[3-[2-[2-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764711) is (3S)-N-[3-[2-[2-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)c2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is QRXHPIYTOSJXNL-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30F5N5O2/c1-18-2-3-22(36-28(40)39-7-5-19(17-39)16-29(32,33)34)15-23(18)21-13-24(20-4-6-35-25(12-20)27(30)31)37-26(14-21)38-8-10-41-11-9-38/h2-4,6,12-15,19,27H,5,7-11,16-17H2,1H3,(H,36,40)/t19-/m0/s1.
What are the key properties of (3S)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 575.58 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).