1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine

C28H26F2N6O — CID 138682778

IUPAC1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine
SMILESCn1cc(-c2nn(C3CCC(Oc4cccc(F)c4F)CC3)c3cc(Nc4ccccc4)ncc23)cn1
InChIInChI=1S/C28H26F2N6O/c1-35-17-18(15-32-35)28-22-16-31-26(33-19-6-3-2-4-7-19)14-24(22)36(34-28)20-10-12-21(13-11-20)37-25-9-5-8-23(29)27(25)30/h2-9,14-17,20-21H,10-13H2,1H3,(H,31,33)
InChIKeyCKMFFVUKUWSUSB-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.42
Rot. Bonds6

About 1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine

1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138682778) has the molecular formula C28H26F2N6O and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound Name1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine
PubChem CID138682778
Molecular FormulaC28H26F2N6O
Molecular Weight500.55 g/mol
Exact Mass500.21
IUPAC Name1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine
SMILESCn1cc(-c2nn(C3CCC(Oc4cccc(F)c4F)CC3)c3cc(Nc4ccccc4)ncc23)cn1
InChIInChI=1S/C28H26F2N6O/c1-35-17-18(15-32-35)28-22-16-31-26(33-19-6-3-2-4-7-19)14-24(22)36(34-28)20-10-12-21(13-11-20)37-25-9-5-8-23(29)27(25)30/h2-9,14-17,20-21H,10-13H2,1H3,(H,31,33)
InChIKeyCKMFFVUKUWSUSB-UHFFFAOYSA-N
XLogP6.42
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of 1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine (CID 138682778) is 1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for 1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for 1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine is Cn1cc(-c2nn(C3CCC(Oc4cccc(F)c4F)CC3)c3cc(Nc4ccccc4)ncc23)cn1.
What is the InChIKey of 1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is CKMFFVUKUWSUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O/c1-35-17-18(15-32-35)28-22-16-31-26(33-19-6-3-2-4-7-19)14-24(22)36(34-28)20-10-12-21(13-11-20)37-25-9-5-8-23(29)27(25)30/h2-9,14-17,20-21H,10-13H2,1H3,(H,31,33).
What are the key properties of 1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine?
1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 500.55 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)-N-phenylpyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138682778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).