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

C30H37F4N9O — CID 138715571

IUPACN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnn(CCN3CCN(C)CC3)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C30H37F4N9O/c1-3-35-26-16-25-23(18-37-26)28(20-17-38-42(19-20)15-14-41-12-10-40(2)11-13-41)39-43(25)21-4-6-22(7-5-21)44-29-27(31)24(8-9-36-29)30(32,33)34/h8-9,16-19,21-22H,3-7,10-15H2,1-2H3,(H,35,37)
InChIKeyMOZVWLIAJHKDMJ-UHFFFAOYSA-N
MW615.68 g/mol
LogP5.09
Rot. Bonds9

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

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715571) has the molecular formula C30H37F4N9O and a molecular weight of 615.68 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715571
Molecular FormulaC30H37F4N9O
Molecular Weight615.68 g/mol
Exact Mass615.31
IUPAC NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnn(CCN3CCN(C)CC3)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C30H37F4N9O/c1-3-35-26-16-25-23(18-37-26)28(20-17-38-42(19-20)15-14-41-12-10-40(2)11-13-41)39-43(25)21-4-6-22(7-5-21)44-29-27(31)24(8-9-36-29)30(32,33)34/h8-9,16-19,21-22H,3-7,10-15H2,1-2H3,(H,35,37)
InChIKeyMOZVWLIAJHKDMJ-UHFFFAOYSA-N
XLogP5.09
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715571) is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(-c1cnn(CCN3CCN(C)CC3)c1)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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is MOZVWLIAJHKDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F4N9O/c1-3-35-26-16-25-23(18-37-26)28(20-17-38-42(19-20)15-14-41-12-10-40(2)11-13-41)39-43(25)21-4-6-22(7-5-21)44-29-27(31)24(8-9-36-29)30(32,33)34/h8-9,16-19,21-22H,3-7,10-15H2,1-2H3,(H,35,37).
What are the key properties of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 615.68 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).