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

C22H21F3N6O — CID 89495534

IUPACcis-(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
SMILESN#Cc1cnc2[nH]cc(-c3cncc(N[C@@H]4CCCC[C@@H]4C(=O)NCC(F)(F)F)c3)c2c1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)12-30-21(32)16-3-1-2-4-19(16)31-15-6-14(9-27-10-15)18-11-29-20-17(18)5-13(7-26)8-28-20/h5-6,8-11,16,19,31H,1-4,12H2,(H,28,29)(H,30,32)/t16-,19+/m0/s1
InChIKeyRZXQGGYFUWKJEW-QFBILLFUSA-N
MW442.45 g/mol
LogP4.15
Rot. Bonds5

About 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

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 (PubChem CID 89495534) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID89495534
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Namecis-(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
SMILESN#Cc1cnc2[nH]cc(-c3cncc(N[C@@H]4CCCC[C@@H]4C(=O)NCC(F)(F)F)c3)c2c1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)12-30-21(32)16-3-1-2-4-19(16)31-15-6-14(9-27-10-15)18-11-29-20-17(18)5-13(7-26)8-28-20/h5-6,8-11,16,19,31H,1-4,12H2,(H,28,29)(H,30,32)/t16-,19+/m0/s1
InChIKeyRZXQGGYFUWKJEW-QFBILLFUSA-N
XLogP4.15
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cnc2[nH]cc(-c3cncc(N[C@@H]4CCCC[C@@H]4C(=O)NCC(F)(F)F)c3)c2c1.
What is the InChIKey of 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?
The InChIKey is RZXQGGYFUWKJEW-QFBILLFUSA-N. The full InChI is InChI=1S/C22H21F3N6O/c23-22(24,25)12-30-21(32)16-3-1-2-4-19(16)31-15-6-14(9-27-10-15)18-11-29-20-17(18)5-13(7-26)8-28-20/h5-6,8-11,16,19,31H,1-4,12H2,(H,28,29)(H,30,32)/t16-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89495534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).