2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide

C21H21F4N5O — CID 78107980

IUPAC2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCCC1Nc1cncc(-c2c[nH]c3ncc(F)cc23)c1
InChIInChI=1S/C21H21F4N5O/c22-13-6-16-17(10-28-19(16)27-8-13)12-5-14(9-26-7-12)30-18-4-2-1-3-15(18)20(31)29-11-21(23,24)25/h5-10,15,18,30H,1-4,11H2,(H,27,28)(H,29,31)
InChIKeyUMPPAMSIFCBLID-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.41
Rot. Bonds5

About 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide

2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide (PubChem CID 78107980) has the molecular formula C21H21F4N5O and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
PubChem CID78107980
Molecular FormulaC21H21F4N5O
Molecular Weight435.43 g/mol
Exact Mass435.17
IUPAC Name2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCCC1Nc1cncc(-c2c[nH]c3ncc(F)cc23)c1
InChIInChI=1S/C21H21F4N5O/c22-13-6-16-17(10-28-19(16)27-8-13)12-5-14(9-26-7-12)30-18-4-2-1-3-15(18)20(31)29-11-21(23,24)25/h5-10,15,18,30H,1-4,11H2,(H,27,28)(H,29,31)
InChIKeyUMPPAMSIFCBLID-UHFFFAOYSA-N
XLogP4.41
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2R)-2-[[5-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 89495534
2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 123175727
2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 118650793
3-methyl-2-[[5-[5-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 89495379
CID 89488619
CID 89488619
4-[[3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methoxy]piperidine-1-carboxylic acid
CID 129185243
ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 71548840
(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422178
3-methyl-2-[[5-(5-phenylmethoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 89495384
cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 59613989
(2R)-1-[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 71252889
(2S)-3-methyl-N-[5-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]-2-(2,2,2-trifluoroethylamino)butanamide
CID 123606474

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The IUPAC name of 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide (CID 78107980) is 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide is O=C(NCC(F)(F)F)C1CCCCC1Nc1cncc(-c2c[nH]c3ncc(F)cc23)c1.
What is the InChIKey of 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The InChIKey is UMPPAMSIFCBLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O/c22-13-6-16-17(10-28-19(16)27-8-13)12-5-14(9-26-7-12)30-18-4-2-1-3-15(18)20(31)29-11-21(23,24)25/h5-10,15,18,30H,1-4,11H2,(H,27,28)(H,29,31).
What are the key properties of 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 78107980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).