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

C19H22F3N5O — CID 159500283

IUPAC(3S)-N-[3-(2,6-diamino-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(N)nc(N)c1
InChIInChI=1S/C19H22F3N5O/c1-11-2-3-14(8-15(11)13-6-16(23)26-17(24)7-13)25-18(28)27-5-4-12(10-27)9-19(20,21)22/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,25,28)(H4,23,24,26)/t12-/m0/s1
InChIKeySVRIUBGECFLSDI-LBPRGKRZSA-N
MW393.41 g/mol
LogP4.03
Rot. Bonds3

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

(3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 159500283) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is (3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID159500283
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name(3S)-N-[3-(2,6-diamino-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(N)nc(N)c1
InChIInChI=1S/C19H22F3N5O/c1-11-2-3-14(8-15(11)13-6-16(23)26-17(24)7-13)25-18(28)27-5-4-12(10-27)9-19(20,21)22/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,25,28)(H4,23,24,26)/t12-/m0/s1
InChIKeySVRIUBGECFLSDI-LBPRGKRZSA-N
XLogP4.03
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 158312086
(3S)-N-[3-[2-amino-6-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 158192655
(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764852
(3S)-N-[3-[2-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764742
N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162468212
(3S)-N-[4-methyl-3-[2-[(3S)-3-methylpyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 159144908
(3S)-N-[3-[2-(2-amino-1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764933
N-[3-[2-(2-hydroxypropylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 166758628
[(3R,4R)-4-hydroxy-1-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]pyrrolidin-3-yl] carbamate
CID 175298090
(3S)-N-[3-[2-[(3R)-3-hydroxybutyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162764901
[(3R)-1-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-5-oxopyrrolidin-3-yl] carbamate
CID 175298102
N-[4-methyl-3-[2-morpholin-4-yl-6-(1H-pyrazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164709617

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 159500283) is (3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-(2,6-diamino-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(N)nc(N)c1.
What is the InChIKey of (3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is SVRIUBGECFLSDI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-11-2-3-14(8-15(11)13-6-16(23)26-17(24)7-13)25-18(28)27-5-4-12(10-27)9-19(20,21)22/h2-3,6-8,12H,4-5,9-10H2,1H3,(H,25,28)(H4,23,24,26)/t12-/m0/s1.
What are the key properties of (3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(2,6-diamino-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 159500283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).