(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C18H21F3N6O — CID 164791248

IUPAC(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1CC
InChIInChI=1S/C18H21F3N6O/c1-4-11-8-27(17(28)25-10-18(19,20)21)9-14(11)26(3)15-12-5-6-23-16(12)24-7-13(15)22-2/h5-7,11,14H,4,8-10H2,1,3H3,(H,23,24)(H,25,28)/t11-,14?/m1/s1
InChIKeyRXDWDGZYMLPDMX-YNODCEANSA-N
MW394.40 g/mol
LogP3.53
Rot. Bonds4

About (3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 164791248) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is (3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID164791248
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILES[C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1CC
InChIInChI=1S/C18H21F3N6O/c1-4-11-8-27(17(28)25-10-18(19,20)21)9-14(11)26(3)15-12-5-6-23-16(12)24-7-13(15)22-2/h5-7,11,14H,4,8-10H2,1,3H3,(H,23,24)(H,25,28)/t11-,14?/m1/s1
InChIKeyRXDWDGZYMLPDMX-YNODCEANSA-N
XLogP3.53
TPSA68.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N-(2,2,2-trifluoroethyl)-4-[[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidine-1-carboxamide
CID 155108937
(3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162390561
(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 164791257
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrate
CID 121488969
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
(3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide
CID 155123255
3,3,3-trifluoro-1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]propan-1-one
CID 73050335
(3S)-3-ethyl-4-(3,5,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 138498663
(3S,4R)-3-ethyl-4-(5-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 154694876
methyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595526
CID 156713710
CID 156713710
[(3R,4S)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 97097008

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 164791248) is (3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is [C-]#[N+]c1cnc2[nH]ccc2c1N(C)C1CN(C(=O)NCC(F)(F)F)C[C@H]1CC.
What is the InChIKey of (3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is RXDWDGZYMLPDMX-YNODCEANSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-4-11-8-27(17(28)25-10-18(19,20)21)9-14(11)26(3)15-12-5-6-23-16(12)24-7-13(15)22-2/h5-7,11,14H,4,8-10H2,1,3H3,(H,23,24)(H,25,28)/t11-,14?/m1/s1.
What are the key properties of (3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-4-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164791248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).