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

C28H34F2N6O3 — CID 138715346

IUPAC(2S)-1-[4-[1-[4-(2,3-difluorophenoxy)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(F)c2F)CC1
InChIInChI=1S/C28H34F2N6O3/c1-4-31-25-12-22-20(14-32-25)27(17-13-33-35(15-17)16-24(37)28(2,3)38)34-36(22)18-8-10-19(11-9-18)39-23-7-5-6-21(29)26(23)30/h5-7,12-15,18-19,24,37-38H,4,8-11,16H2,1-3H3,(H,31,32)/t18?,19?,24-/m0/s1
InChIKeyLKVBSJXFCDNPLE-MORLXBONSA-N
MW540.62 g/mol
LogP4.70
Rot. Bonds9

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

(2S)-1-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol (PubChem CID 138715346) has the molecular formula C28H34F2N6O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2S)-1-[4-[1-[4-(2,3-difluorophenoxy)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-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol
PubChem CID138715346
Molecular FormulaC28H34F2N6O3
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Name(2S)-1-[4-[1-[4-(2,3-difluorophenoxy)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(F)c2F)CC1
InChIInChI=1S/C28H34F2N6O3/c1-4-31-25-12-22-20(14-32-25)27(17-13-33-35(15-17)16-24(37)28(2,3)38)34-36(22)18-8-10-19(11-9-18)39-23-7-5-6-21(29)26(23)30/h5-7,12-15,18-19,24,37-38H,4,8-11,16H2,1-3H3,(H,31,32)/t18?,19?,24-/m0/s1
InChIKeyLKVBSJXFCDNPLE-MORLXBONSA-N
XLogP4.70
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[4-[1-[4-(2,3-difluorophenoxy)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-(2,3-difluorophenoxy)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-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol (CID 138715346) is (2S)-1-[4-[1-[4-(2,3-difluorophenoxy)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-(2,3-difluorophenoxy)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-(2,3-difluorophenoxy)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(F)c2F)CC1.
What is the InChIKey of (2S)-1-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
The InChIKey is LKVBSJXFCDNPLE-MORLXBONSA-N. The full InChI is InChI=1S/C28H34F2N6O3/c1-4-31-25-12-22-20(14-32-25)27(17-13-33-35(15-17)16-24(37)28(2,3)38)34-36(22)18-8-10-19(11-9-18)39-23-7-5-6-21(29)26(23)30/h5-7,12-15,18-19,24,37-38H,4,8-11,16H2,1-3H3,(H,31,32)/t18?,19?,24-/m0/s1.
What are the key properties of (2S)-1-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
(2S)-1-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol has a molecular weight of 540.62 g/mol, XLogP of 4.70, 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-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 138715346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).