4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile

About 4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile

4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile (PubChem CID 168934667) has the molecular formula C26H18ClF4N5O and a molecular weight of 527.91 g/mol. Its IUPAC name is 4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name	4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile
PubChem CID	168934667
Molecular Formula	C26H18ClF4N5O
Molecular Weight	527.91 g/mol
Exact Mass	527.11
IUPAC Name	4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile
SMILES	C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2c[nH]c(C#N)c2)c1Cl
InChI	InChI=1S/C26H18ClF4N5O/c1-12-24-17(25(35(2)34-24)13-6-20(29)23(31)21(30)7-13)3-4-36(12)26(37)19-9-15(28)8-18(22(19)27)14-5-16(10-32)33-11-14/h5-9,11-12,33H,3-4H2,1-2H3/t12-/m0/s1
InChIKey	FZBVDYOWTDEJFP-LBPRGKRZSA-N
XLogP	5.92
TPSA	77.71 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.91
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile?

The IUPAC name of 4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile (CID 168934667) is 4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile.

What is the SMILES notation for 4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile?

The canonical SMILES for 4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile is C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2c[nH]c(C#N)c2)c1Cl.

What is the InChIKey of 4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile?

The InChIKey is FZBVDYOWTDEJFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C26H18ClF4N5O/c1-12-24-17(25(35(2)34-24)13-6-20(29)23(31)21(30)7-13)3-4-36(12)26(37)19-9-15(28)8-18(22(19)27)14-5-16(10-32)33-11-14/h5-9,11-12,33H,3-4H2,1-2H3/t12-/m0/s1.

What are the key properties of 4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile?

4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 527.91 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-3-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 168934667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).