US11247990, Example 436

C26H30ClFN6O3 — CID 138715282

IUPAC(2R)-3-[4-[1-[4-(2-chloro-4-fluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCNC1=NC=C2C(=C1)N(N=C2C3=CN(N=C3)C[C@H](CO)O)C4CCC(CC4)OC5=C(C=C(C=C5)F)Cl
InChIInChI=1S/C26H30ClFN6O3/c1-2-29-25-10-23-21(12-30-25)26(16-11-31-33(13-16)14-19(36)15-35)32-34(23)18-4-6-20(7-5-18)37-24-8-3-17(28)9-22(24)27/h3,8-13,18-20,35-36H,2,4-7,14-15H2,1H3,(H,29,30)/t18?,19-,20?/m1/s1
InChIKeyYRSZVCQZVMHVPT-IOJLRTSASA-N
MW529.00 g/mol
LogP3.40
Rot. Bonds9

About US11247990, Example 436

US11247990, Example 436 (PubChem CID 138715282) has the molecular formula C26H30ClFN6O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is (2R)-3-[4-[1-[4-(2-chloro-4-fluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound NameUS11247990, Example 436
PubChem CID138715282
Molecular FormulaC26H30ClFN6O3
Molecular Weight529.00 g/mol
Exact Mass528.21
IUPAC Name(2R)-3-[4-[1-[4-(2-chloro-4-fluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCNC1=NC=C2C(=C1)N(N=C2C3=CN(N=C3)C[C@H](CO)O)C4CCC(CC4)OC5=C(C=C(C=C5)F)Cl
InChIInChI=1S/C26H30ClFN6O3/c1-2-29-25-10-23-21(12-30-25)26(16-11-31-33(13-16)14-19(36)15-35)32-34(23)18-4-6-20(7-5-18)37-24-8-3-17(28)9-22(24)27/h3,8-13,18-20,35-36H,2,4-7,14-15H2,1H3,(H,29,30)/t18?,19-,20?/m1/s1
InChIKeyYRSZVCQZVMHVPT-IOJLRTSASA-N
XLogP3.40
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity722

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-(1,3,8a,9-tetraaza-fluoren-4-yl)-amine
CID 11524582
(4-Benzyloxy-3-chloro-phenyl)-(1,3,8a,9-tetraaza-fluoren-4-yl)-amine
CID 11625514
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-morpholin-2-yl]methoxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440837
2-[4-[3-Chloro-4-(1-methylindazol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 57415537
3-[5-[[5-Fluoro-4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol
CID 11561164
US11247990, Example 348
CID 138682693
US11247990, Example 235
CID 138682701
US11247990, Example 403
CID 138682732
US11247990, Example 394
CID 138682772
US11247990, Example 486
CID 138682778
US11247990, Example 353
CID 138682789
US11247990, Example 204
CID 138682800

Frequently Asked Questions

What is the IUPAC name of US11247990, Example 436?
The IUPAC name of US11247990, Example 436 (CID 138715282) is (2R)-3-[4-[1-[4-(2-chloro-4-fluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for US11247990, Example 436?
The canonical SMILES for US11247990, Example 436 is CCNC1=NC=C2C(=C1)N(N=C2C3=CN(N=C3)C[C@H](CO)O)C4CCC(CC4)OC5=C(C=C(C=C5)F)Cl.
What is the InChIKey of US11247990, Example 436?
The InChIKey is YRSZVCQZVMHVPT-IOJLRTSASA-N. The full InChI is InChI=1S/C26H30ClFN6O3/c1-2-29-25-10-23-21(12-30-25)26(16-11-31-33(13-16)14-19(36)15-35)32-34(23)18-4-6-20(7-5-18)37-24-8-3-17(28)9-22(24)27/h3,8-13,18-20,35-36H,2,4-7,14-15H2,1H3,(H,29,30)/t18?,19-,20?/m1/s1.
What are the key properties of US11247990, Example 436?
US11247990, Example 436 has a molecular weight of 529.00 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US11247990, Example 436 is sourced from PubChem (CID 138715282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).