(1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol

C46H52N12O4 — CID 163746820

IUPAC(1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol
SMILESCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2[C@@H]1CC[C@H](Oc2ccccc2)[C@@H](O)C1.CNc1cc2c(cn1)c(-c1cnn(C)c1)nn2[C@H]1CC[C@@H](Oc2ccccc2)[C@H](O)C1
InChIInChI=1S/2C23H26N6O2/c2*1-24-22-11-19-18(13-25-22)23(15-12-26-28(2)14-15)27-29(19)16-8-9-21(20(30)10-16)31-17-6-4-3-5-7-17/h2*3-7,11-14,16,20-21,30H,8-10H2,1-2H3,(H,24,25)/t2*16-,20+,21+/m10/s1
InChIKeyLMOVJFHRNOEEGK-KVGDAASYSA-N
MW837.00 g/mol
LogP6.81
Rot. Bonds10

About (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol

(1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol (PubChem CID 163746820) has the molecular formula C46H52N12O4 and a molecular weight of 837.00 g/mol. Its IUPAC name is (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol
PubChem CID163746820
Molecular FormulaC46H52N12O4
Molecular Weight837.00 g/mol
Exact Mass836.42
IUPAC Name(1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol
SMILESCNc1cc2c(cn1)c(-c1cnn(C)c1)nn2[C@@H]1CC[C@H](Oc2ccccc2)[C@@H](O)C1.CNc1cc2c(cn1)c(-c1cnn(C)c1)nn2[C@H]1CC[C@@H](Oc2ccccc2)[C@H](O)C1
InChIInChI=1S/2C23H26N6O2/c2*1-24-22-11-19-18(13-25-22)23(15-12-26-28(2)14-15)27-29(19)16-8-9-21(20(30)10-16)31-17-6-4-3-5-7-17/h2*3-7,11-14,16,20-21,30H,8-10H2,1-2H3,(H,24,25)/t2*16-,20+,21+/m10/s1
InChIKeyLMOVJFHRNOEEGK-KVGDAASYSA-N
XLogP6.81
TPSA180.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.00
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol?
The IUPAC name of (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol (CID 163746820) is (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol.
What is the SMILES notation for (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol?
The canonical SMILES for (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol is CNc1cc2c(cn1)c(-c1cnn(C)c1)nn2[C@@H]1CC[C@H](Oc2ccccc2)[C@@H](O)C1.CNc1cc2c(cn1)c(-c1cnn(C)c1)nn2[C@H]1CC[C@@H](Oc2ccccc2)[C@H](O)C1.
What is the InChIKey of (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol?
The InChIKey is LMOVJFHRNOEEGK-KVGDAASYSA-N. The full InChI is InChI=1S/2C23H26N6O2/c2*1-24-22-11-19-18(13-25-22)23(15-12-26-28(2)14-15)27-29(19)16-8-9-21(20(30)10-16)31-17-6-4-3-5-7-17/h2*3-7,11-14,16,20-21,30H,8-10H2,1-2H3,(H,24,25)/t2*16-,20+,21+/m10/s1.
What are the key properties of (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol?
(1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol has a molecular weight of 837.00 g/mol, XLogP of 6.81, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol;(1S,2S,5R)-5-[6-(methylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-1-yl]-2-phenoxycyclohexan-1-ol is sourced from PubChem (CID 163746820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).