4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol

C30H28ClF3N6O — CID 164860544

IUPAC4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(C6=CC(F)C(O)C(F)C6)cc5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C30H28ClF3N6O/c31-21-9-15(16-10-23(33)28(41)24(34)11-16)5-6-17(21)26-27-29(39-38-26)37-25(12-36-27)40-8-7-18-20(13-40)30(18,14-35)19-3-1-2-4-22(19)32/h1-6,9-10,12,18,20,23-24,28,41H,7-8,11,13-14,35H2,(H,37,38,39)/t18-,20+,23?,24?,28?,30-/m1/s1
InChIKeySGKVZQSYSJFSMQ-CDWVGAMLSA-N
MW581.04 g/mol
LogP4.99
Rot. Bonds5

About 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol

4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol (PubChem CID 164860544) has the molecular formula C30H28ClF3N6O and a molecular weight of 581.04 g/mol. Its IUPAC name is 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol
PubChem CID164860544
Molecular FormulaC30H28ClF3N6O
Molecular Weight581.04 g/mol
Exact Mass580.20
IUPAC Name4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(C6=CC(F)C(O)C(F)C6)cc5Cl)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C30H28ClF3N6O/c31-21-9-15(16-10-23(33)28(41)24(34)11-16)5-6-17(21)26-27-29(39-38-26)37-25(12-36-27)40-8-7-18-20(13-40)30(18,14-35)19-3-1-2-4-22(19)32/h1-6,9-10,12,18,20,23-24,28,41H,7-8,11,13-14,35H2,(H,37,38,39)/t18-,20+,23?,24?,28?,30-/m1/s1
InChIKeySGKVZQSYSJFSMQ-CDWVGAMLSA-N
XLogP4.99
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.04
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol?
The IUPAC name of 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol (CID 164860544) is 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol.
What is the SMILES notation for 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol?
The canonical SMILES for 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(C6=CC(F)C(O)C(F)C6)cc5Cl)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol?
The InChIKey is SGKVZQSYSJFSMQ-CDWVGAMLSA-N. The full InChI is InChI=1S/C30H28ClF3N6O/c31-21-9-15(16-10-23(33)28(41)24(34)11-16)5-6-17(21)26-27-29(39-38-26)37-25(12-36-27)40-8-7-18-20(13-40)30(18,14-35)19-3-1-2-4-22(19)32/h1-6,9-10,12,18,20,23-24,28,41H,7-8,11,13-14,35H2,(H,37,38,39)/t18-,20+,23?,24?,28?,30-/m1/s1.
What are the key properties of 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol?
4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol has a molecular weight of 581.04 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorophenyl]-2,6-difluorocyclohex-3-en-1-ol is sourced from PubChem (CID 164860544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).