2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C21H21F3N6O — CID 25020149

IUPAC2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCC(O)CC1
InChIInChI=1S/C21H21F3N6O/c1-11(12-2-4-15(31)5-3-12)29-20-28-8-13(7-25)18(30-20)17-10-27-19-16(17)6-14(9-26-19)21(22,23)24/h6,8-12,15,31H,2-5H2,1H3,(H,26,27)(H,28,29,30)/t11-,12?,15?/m1/s1
InChIKeyKWDBYGFCMNTZQN-XIKARTHZSA-N
MW430.43 g/mol
LogP4.26
Rot. Bonds4

About 2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020149) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020149
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCC(O)CC1
InChIInChI=1S/C21H21F3N6O/c1-11(12-2-4-15(31)5-3-12)29-20-28-8-13(7-25)18(30-20)17-10-27-19-16(17)6-14(9-26-19)21(22,23)24/h6,8-12,15,31H,2-5H2,1H3,(H,26,27)(H,28,29,30)/t11-,12?,15?/m1/s1
InChIKeyKWDBYGFCMNTZQN-XIKARTHZSA-N
XLogP4.26
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020149) is 2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCC(O)CC1.
What is the InChIKey of 2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is KWDBYGFCMNTZQN-XIKARTHZSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-11(12-2-4-15(31)5-3-12)29-20-28-8-13(7-25)18(30-20)17-10-27-19-16(17)6-14(9-26-19)21(22,23)24/h6,8-12,15,31H,2-5H2,1H3,(H,26,27)(H,28,29,30)/t11-,12?,15?/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 430.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-hydroxycyclohexyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).