5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one

C26H27ClF2N6O3 — CID 176975188

IUPAC5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
SMILESCC(F)(F)[C@@H]1CCCN1C(=O)CN1C(=O)C2(CCC(Oc3cnc4[nH]ncc4c3)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C26H27ClF2N6O3/c1-25(28,29)19-3-2-10-34(19)21(36)14-35-18-4-5-20(27)32-22(18)26(24(35)37)8-6-16(7-9-26)38-17-11-15-12-31-33-23(15)30-13-17/h4-5,11-13,16,19H,2-3,6-10,14H2,1H3,(H,30,31,33)/t16?,19-,26?/m0/s1
InChIKeyDRRATPLZCALXEL-JFECSRQRSA-N
MW544.99 g/mol
LogP4.26
Rot. Bonds5

About 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one

5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one (PubChem CID 176975188) has the molecular formula C26H27ClF2N6O3 and a molecular weight of 544.99 g/mol. Its IUPAC name is 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one.

Molecular Properties

Compound Name5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
PubChem CID176975188
Molecular FormulaC26H27ClF2N6O3
Molecular Weight544.99 g/mol
Exact Mass544.18
IUPAC Name5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one
SMILESCC(F)(F)[C@@H]1CCCN1C(=O)CN1C(=O)C2(CCC(Oc3cnc4[nH]ncc4c3)CC2)c2nc(Cl)ccc21
InChIInChI=1S/C26H27ClF2N6O3/c1-25(28,29)19-3-2-10-34(19)21(36)14-35-18-4-5-20(27)32-22(18)26(24(35)37)8-6-16(7-9-26)38-17-11-15-12-31-33-23(15)30-13-17/h4-5,11-13,16,19H,2-3,6-10,14H2,1H3,(H,30,31,33)/t16?,19-,26?/m0/s1
InChIKeyDRRATPLZCALXEL-JFECSRQRSA-N
XLogP4.26
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.99
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one?
The IUPAC name of 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one (CID 176975188) is 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one.
What is the SMILES notation for 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one?
The canonical SMILES for 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one is CC(F)(F)[C@@H]1CCCN1C(=O)CN1C(=O)C2(CCC(Oc3cnc4[nH]ncc4c3)CC2)c2nc(Cl)ccc21.
What is the InChIKey of 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one?
The InChIKey is DRRATPLZCALXEL-JFECSRQRSA-N. The full InChI is InChI=1S/C26H27ClF2N6O3/c1-25(28,29)19-3-2-10-34(19)21(36)14-35-18-4-5-20(27)32-22(18)26(24(35)37)8-6-16(7-9-26)38-17-11-15-12-31-33-23(15)30-13-17/h4-5,11-13,16,19H,2-3,6-10,14H2,1H3,(H,30,31,33)/t16?,19-,26?/m0/s1.
What are the key properties of 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one?
5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one has a molecular weight of 544.99 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-1'-[2-[(2S)-2-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-pyrrolo[3,2-b]pyridine]-2'-one is sourced from PubChem (CID 176975188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).