1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine

C27H31F2N7O — CID 138715515

IUPAC1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine
SMILESCNc1cc2c(cn1)c(-c1cnn(C3CCNC[C@@H]3F)c1)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C27H31F2N7O/c1-30-26-12-24-20(14-32-26)27(17-13-33-35(16-17)23-10-11-31-15-22(23)29)34-36(24)18-6-8-19(9-7-18)37-25-5-3-2-4-21(25)28/h2-5,12-14,16,18-19,22-23,31H,6-11,15H2,1H3,(H,30,32)/t18?,19?,22-,23?/m0/s1
InChIKeyGSZWIHZUKVUKJB-SIRHFXTLSA-N
MW507.59 g/mol
LogP4.91
Rot. Bonds6

About 1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine

1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715515) has the molecular formula C27H31F2N7O and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound Name1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715515
Molecular FormulaC27H31F2N7O
Molecular Weight507.59 g/mol
Exact Mass507.26
IUPAC Name1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine
SMILESCNc1cc2c(cn1)c(-c1cnn(C3CCNC[C@@H]3F)c1)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C27H31F2N7O/c1-30-26-12-24-20(14-32-26)27(17-13-33-35(16-17)23-10-11-31-15-22(23)29)34-36(24)18-6-8-19(9-7-18)37-25-5-3-2-4-21(25)28/h2-5,12-14,16,18-19,22-23,31H,6-11,15H2,1H3,(H,30,32)/t18?,19?,22-,23?/m0/s1
InChIKeyGSZWIHZUKVUKJB-SIRHFXTLSA-N
XLogP4.91
TPSA81.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of 1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine (CID 138715515) is 1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for 1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for 1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine is CNc1cc2c(cn1)c(-c1cnn(C3CCNC[C@@H]3F)c1)nn2C1CCC(Oc2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is GSZWIHZUKVUKJB-SIRHFXTLSA-N. The full InChI is InChI=1S/C27H31F2N7O/c1-30-26-12-24-20(14-32-26)27(17-13-33-35(16-17)23-10-11-31-15-22(23)29)34-36(24)18-6-8-19(9-7-18)37-25-5-3-2-4-21(25)28/h2-5,12-14,16,18-19,22-23,31H,6-11,15H2,1H3,(H,30,32)/t18?,19?,22-,23?/m0/s1.
What are the key properties of 1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine?
1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 507.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenoxy)cyclohexyl]-3-[1-[(3S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-N-methylpyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).