1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide

C21H20ClF4N5O — CID 158668679

IUPAC1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1
InChIInChI=1S/C21H20ClF4N5O/c22-12-6-13-14(9-28-17(13)27-8-12)18-29-10-15(23)16(31-18)7-20(4-2-1-3-5-20)19(32)30-11-21(24,25)26/h6,8-10H,1-5,7,11H2,(H,27,28)(H,30,32)
InChIKeyBGONOEOGTGPAOG-UHFFFAOYSA-N
MW469.87 g/mol
LogP4.98
Rot. Bonds5

About 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide (PubChem CID 158668679) has the molecular formula C21H20ClF4N5O and a molecular weight of 469.87 g/mol. Its IUPAC name is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
PubChem CID158668679
Molecular FormulaC21H20ClF4N5O
Molecular Weight469.87 g/mol
Exact Mass469.13
IUPAC Name1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1
InChIInChI=1S/C21H20ClF4N5O/c22-12-6-13-14(9-28-17(13)27-8-12)18-29-10-15(23)16(31-18)7-20(4-2-1-3-5-20)19(32)30-11-21(24,25)26/h6,8-10H,1-5,7,11H2,(H,27,28)(H,30,32)
InChIKeyBGONOEOGTGPAOG-UHFFFAOYSA-N
XLogP4.98
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.87
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

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)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 24886127
(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422212
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 24885067
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 154487779
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159375621
(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422116
cis-(1R,2R)-1-amino-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 122518588
trans-(1S,2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306547
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
CID 149374934
(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306545
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 158782295

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide (CID 158668679) is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide is O=C(NCC(F)(F)F)C1(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1.
What is the InChIKey of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
The InChIKey is BGONOEOGTGPAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N5O/c22-12-6-13-14(9-28-17(13)27-8-12)18-29-10-15(23)16(31-18)7-20(4-2-1-3-5-20)19(32)30-11-21(24,25)26/h6,8-10H,1-5,7,11H2,(H,27,28)(H,30,32).
What are the key properties of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide?
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide has a molecular weight of 469.87 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 158668679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).