N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine

C27H30F4N8O — CID 138715306

IUPACN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnc(NC(C)C)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C27H30F4N8O/c1-4-32-22-11-21-19(14-34-22)24(16-12-35-26(36-13-16)37-15(2)3)38-39(21)17-5-7-18(8-6-17)40-25-23(28)20(9-10-33-25)27(29,30)31/h9-15,17-18H,4-8H2,1-3H3,(H,32,34)(H,35,36,37)
InChIKeyWMQDFIKSPIVJQC-UHFFFAOYSA-N
MW558.58 g/mol
LogP6.26
Rot. Bonds8

About N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715306) has the molecular formula C27H30F4N8O and a molecular weight of 558.58 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715306
Molecular FormulaC27H30F4N8O
Molecular Weight558.58 g/mol
Exact Mass558.25
IUPAC NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnc(NC(C)C)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C27H30F4N8O/c1-4-32-22-11-21-19(14-34-22)24(16-12-35-26(36-13-16)37-15(2)3)38-39(21)17-5-7-18(8-6-17)40-25-23(28)20(9-10-33-25)27(29,30)31/h9-15,17-18H,4-8H2,1-3H3,(H,32,34)(H,35,36,37)
InChIKeyWMQDFIKSPIVJQC-UHFFFAOYSA-N
XLogP6.26
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715306) is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(-c1cnc(NC(C)C)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is WMQDFIKSPIVJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N8O/c1-4-32-22-11-21-19(14-34-22)24(16-12-35-26(36-13-16)37-15(2)3)38-39(21)17-5-7-18(8-6-17)40-25-23(28)20(9-10-33-25)27(29,30)31/h9-15,17-18H,4-8H2,1-3H3,(H,32,34)(H,35,36,37).
What are the key properties of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 558.58 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[2-(propan-2-ylamino)pyrimidin-5-yl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).