(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C27H31F3N6O2 — CID 162764953

IUPAC(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H31F3N6O2/c1-18-3-4-22(32-26(37)36-6-5-19(16-36)14-27(28,29)30)13-23(18)20-11-24(21-15-31-34(2)17-21)33-25(12-20)35-7-9-38-10-8-35/h3-4,11-13,15,17,19H,5-10,14,16H2,1-2H3,(H,32,37)/t19-/m0/s1
InChIKeyDUANSMMAXOYRKG-IBGZPJMESA-N
MW528.58 g/mol
LogP5.10
Rot. Bonds5

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

(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764953) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764953
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H31F3N6O2/c1-18-3-4-22(32-26(37)36-6-5-19(16-36)14-27(28,29)30)13-23(18)20-11-24(21-15-31-34(2)17-21)33-25(12-20)35-7-9-38-10-8-35/h3-4,11-13,15,17,19H,5-10,14,16H2,1-2H3,(H,32,37)/t19-/m0/s1
InChIKeyDUANSMMAXOYRKG-IBGZPJMESA-N
XLogP5.10
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 57861407
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CID 90292702
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
1-methyl-3-(4-(4-morpholino-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44606304
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 11
CID 118128775
3-(4-morpholinyl)-4-(2-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1-pyrazolecarboxamide
CID 1482268
1-(3-Tert-butyl-1-methylpyrazol-5-yl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 9892118
4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(N-morpholinylmethyl)phenyl]-1H-pyrrolo[2,3-b]-pyridine
CID 24815965
4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[4-(N-morpholinylmethyl)phenyl]-1H-pyrrolo[2,3-b]-pyridine
CID 46888774
6-(4-(1H-Pyrazol-1-yl)phenyl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-imidazo[4,5-b]pyrazin-2(3H)-one
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1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-(2-pyridin-3-ylethynyl)pyrazol-3-yl]urea
CID 71605225

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764953) is (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is DUANSMMAXOYRKG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-18-3-4-22(32-26(37)36-6-5-19(16-36)14-27(28,29)30)13-23(18)20-11-24(21-15-31-34(2)17-21)33-25(12-20)35-7-9-38-10-8-35/h3-4,11-13,15,17,19H,5-10,14,16H2,1-2H3,(H,32,37)/t19-/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).