N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine

C32H37F4N7O — CID 138715255

IUPACN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1ccc(CN3CCN(C)CC3)cc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C32H37F4N7O/c1-3-37-28-18-27-25(19-39-28)30(22-6-4-21(5-7-22)20-42-16-14-41(2)15-17-42)40-43(27)23-8-10-24(11-9-23)44-31-29(33)26(12-13-38-31)32(34,35)36/h4-7,12-13,18-19,23-24H,3,8-11,14-17,20H2,1-2H3,(H,37,39)
InChIKeyCMXBAZWBFWWUBQ-UHFFFAOYSA-N
MW611.69 g/mol
LogP6.39
Rot. Bonds8

About N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715255) has the molecular formula C32H37F4N7O and a molecular weight of 611.69 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715255
Molecular FormulaC32H37F4N7O
Molecular Weight611.69 g/mol
Exact Mass611.30
IUPAC NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1ccc(CN3CCN(C)CC3)cc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C32H37F4N7O/c1-3-37-28-18-27-25(19-39-28)30(22-6-4-21(5-7-22)20-42-16-14-41(2)15-17-42)40-43(27)23-8-10-24(11-9-23)44-31-29(33)26(12-13-38-31)32(34,35)36/h4-7,12-13,18-19,23-24H,3,8-11,14-17,20H2,1-2H3,(H,37,39)
InChIKeyCMXBAZWBFWWUBQ-UHFFFAOYSA-N
XLogP6.39
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine with MolForge

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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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715255) is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(-c1ccc(CN3CCN(C)CC3)cc1)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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is CMXBAZWBFWWUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N7O/c1-3-37-28-18-27-25(19-39-28)30(22-6-4-21(5-7-22)20-42-16-14-41(2)15-17-42)40-43(27)23-8-10-24(11-9-23)44-31-29(33)26(12-13-38-31)32(34,35)36/h4-7,12-13,18-19,23-24H,3,8-11,14-17,20H2,1-2H3,(H,37,39).
What are the key properties of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 611.69 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).