4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol

C25H24Cl2F2N4O — CID 58516028

IUPAC4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
SMILESCc1c(-c2cnc3[nH]cc([C@@H](CF)c4c(Cl)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1
InChIInChI=1S/C25H24Cl2F2N4O/c1-13-19(12-32-33(13)15-2-4-16(34)5-3-15)14-8-17-20(11-31-25(17)30-10-14)18(9-28)23-21(26)6-7-22(29)24(23)27/h6-8,10-12,15-16,18,34H,2-5,9H2,1H3,(H,30,31)/t15?,16?,18-/m1/s1
InChIKeyAYQSJBKGAIZLPQ-LEOMRAHMSA-N
MW505.40 g/mol
LogP6.76
Rot. Bonds5

About 4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol

4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol (PubChem CID 58516028) has the molecular formula C25H24Cl2F2N4O and a molecular weight of 505.40 g/mol. Its IUPAC name is 4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
PubChem CID58516028
Molecular FormulaC25H24Cl2F2N4O
Molecular Weight505.40 g/mol
Exact Mass504.13
IUPAC Name4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
SMILESCc1c(-c2cnc3[nH]cc([C@@H](CF)c4c(Cl)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1
InChIInChI=1S/C25H24Cl2F2N4O/c1-13-19(12-32-33(13)15-2-4-16(34)5-3-15)14-8-17-20(11-31-25(17)30-10-14)18(9-28)23-21(26)6-7-22(29)24(23)27/h6-8,10-12,15-16,18,34H,2-5,9H2,1H3,(H,30,31)/t15?,16?,18-/m1/s1
InChIKeyAYQSJBKGAIZLPQ-LEOMRAHMSA-N
XLogP6.76
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol (CID 58516028) is 4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol is Cc1c(-c2cnc3[nH]cc([C@@H](CF)c4c(Cl)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1.
What is the InChIKey of 4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is AYQSJBKGAIZLPQ-LEOMRAHMSA-N. The full InChI is InChI=1S/C25H24Cl2F2N4O/c1-13-19(12-32-33(13)15-2-4-16(34)5-3-15)14-8-17-20(11-31-25(17)30-10-14)18(9-28)23-21(26)6-7-22(29)24(23)27/h6-8,10-12,15-16,18,34H,2-5,9H2,1H3,(H,30,31)/t15?,16?,18-/m1/s1.
What are the key properties of 4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol?
4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 505.40 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 58516028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).