2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C20H17F3N6 — CID 59414418

IUPAC2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N[C@@H]2CC3CC[C@H]2C3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C20H17F3N6/c21-20(22,23)13-5-14-15(9-26-18(14)25-8-13)17-12(6-24)7-27-19(29-17)28-16-4-10-1-2-11(16)3-10/h5,7-11,16H,1-4H2,(H,25,26)(H,27,28,29)/t10?,11-,16+/m0/s1
InChIKeyPVWDXLGJRLDMME-NLONXFEPSA-N
MW398.39 g/mol
LogP4.51
Rot. Bonds3

About 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414418) has the molecular formula C20H17F3N6 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414418
Molecular FormulaC20H17F3N6
Molecular Weight398.39 g/mol
Exact Mass398.15
IUPAC Name2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N[C@@H]2CC3CC[C@H]2C3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C20H17F3N6/c21-20(22,23)13-5-14-15(9-26-18(14)25-8-13)17-12(6-24)7-27-19(29-17)28-16-4-10-1-2-11(16)3-10/h5,7-11,16H,1-4H2,(H,25,26)(H,27,28,29)/t10?,11-,16+/m0/s1
InChIKeyPVWDXLGJRLDMME-NLONXFEPSA-N
XLogP4.51
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 57388412
cyclohexanol;2-(methylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 143709743
2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414453
2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid
CID 59414427
[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]-methylcyanamide
CID 175265561
2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020428
2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020323
2-[[(7aS)-2,3,7,7a-tetrahydro-1-benzofuran-5-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 149163773
2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414586
2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 90160825
2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414366
2-[[(1R)-1-[1-(3-aminocyclobutanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414441

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414418) is 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N[C@@H]2CC3CC[C@H]2C3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is PVWDXLGJRLDMME-NLONXFEPSA-N. The full InChI is InChI=1S/C20H17F3N6/c21-20(22,23)13-5-14-15(9-26-18(14)25-8-13)17-12(6-24)7-27-19(29-17)28-16-4-10-1-2-11(16)3-10/h5,7-11,16H,1-4H2,(H,25,26)(H,27,28,29)/t10?,11-,16+/m0/s1.
What are the key properties of 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 398.39 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).