(2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol

C28H35ClN6O3 — CID 138715349

IUPAC(2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C[C@H](O)C(C)(C)O)c1)nn2C1CCC(Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C28H35ClN6O3/c1-4-30-26-13-24-23(15-31-26)27(18-14-32-34(16-18)17-25(36)28(2,3)37)33-35(24)20-8-10-21(11-9-20)38-22-7-5-6-19(29)12-22/h5-7,12-16,20-21,25,36-37H,4,8-11,17H2,1-3H3,(H,30,31)/t20?,21?,25-/m0/s1
InChIKeyRDZKJCLEJFKXRT-BAWHURIHSA-N
MW539.08 g/mol
LogP5.07
Rot. Bonds9

About (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol

(2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol (PubChem CID 138715349) has the molecular formula C28H35ClN6O3 and a molecular weight of 539.08 g/mol. Its IUPAC name is (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol.

Molecular Properties

Compound Name(2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol
PubChem CID138715349
Molecular FormulaC28H35ClN6O3
Molecular Weight539.08 g/mol
Exact Mass538.25
IUPAC Name(2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C[C@H](O)C(C)(C)O)c1)nn2C1CCC(Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C28H35ClN6O3/c1-4-30-26-13-24-23(15-31-26)27(18-14-32-34(16-18)17-25(36)28(2,3)37)33-35(24)20-8-10-21(11-9-20)38-22-7-5-6-19(29)12-22/h5-7,12-16,20-21,25,36-37H,4,8-11,17H2,1-3H3,(H,30,31)/t20?,21?,25-/m0/s1
InChIKeyRDZKJCLEJFKXRT-BAWHURIHSA-N
XLogP5.07
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
The IUPAC name of (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol (CID 138715349) is (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol.
What is the SMILES notation for (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
The canonical SMILES for (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol is CCNc1cc2c(cn1)c(-c1cnn(C[C@H](O)C(C)(C)O)c1)nn2C1CCC(Oc2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
The InChIKey is RDZKJCLEJFKXRT-BAWHURIHSA-N. The full InChI is InChI=1S/C28H35ClN6O3/c1-4-30-26-13-24-23(15-31-26)27(18-14-32-34(16-18)17-25(36)28(2,3)37)33-35(24)20-8-10-21(11-9-20)38-22-7-5-6-19(29)12-22/h5-7,12-16,20-21,25,36-37H,4,8-11,17H2,1-3H3,(H,30,31)/t20?,21?,25-/m0/s1.
What are the key properties of (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
(2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol has a molecular weight of 539.08 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[1-[4-(3-chlorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 138715349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).