6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one

C27H31ClF2N8O — CID 171663828

IUPAC6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCN1C(=O)C2C(NNC2c2ccc3nn(C)cc3c2Cl)NC1N1CC[C@@H]2[C@H](C1)[C@@]2(CN)c1cc(F)cc(F)c1
InChIInChI=1S/C27H31ClF2N8O/c1-36-10-17-20(35-36)4-3-16(22(17)28)23-21-24(34-33-23)32-26(37(2)25(21)39)38-6-5-18-19(11-38)27(18,12-31)13-7-14(29)9-15(30)8-13/h3-4,7-10,18-19,21,23-24,26,32-34H,5-6,11-12,31H2,1-2H3/t18-,19+,21?,23?,24?,26?,27+/m1/s1
InChIKeyFGLKLANYRSETIG-MCAPYBCNSA-N
MW557.05 g/mol
LogP1.79
Rot. Bonds4

About 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one

6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 171663828) has the molecular formula C27H31ClF2N8O and a molecular weight of 557.05 g/mol. Its IUPAC name is 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID171663828
Molecular FormulaC27H31ClF2N8O
Molecular Weight557.05 g/mol
Exact Mass556.23
IUPAC Name6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCN1C(=O)C2C(NNC2c2ccc3nn(C)cc3c2Cl)NC1N1CC[C@@H]2[C@H](C1)[C@@]2(CN)c1cc(F)cc(F)c1
InChIInChI=1S/C27H31ClF2N8O/c1-36-10-17-20(35-36)4-3-16(22(17)28)23-21-24(34-33-23)32-26(37(2)25(21)39)38-6-5-18-19(11-38)27(18,12-31)13-7-14(29)9-15(30)8-13/h3-4,7-10,18-19,21,23-24,26,32-34H,5-6,11-12,31H2,1-2H3/t18-,19+,21?,23?,24?,26?,27+/m1/s1
InChIKeyFGLKLANYRSETIG-MCAPYBCNSA-N
XLogP1.79
TPSA103.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.05
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one (CID 171663828) is 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one is CN1C(=O)C2C(NNC2c2ccc3nn(C)cc3c2Cl)NC1N1CC[C@@H]2[C@H](C1)[C@@]2(CN)c1cc(F)cc(F)c1.
What is the InChIKey of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is FGLKLANYRSETIG-MCAPYBCNSA-N. The full InChI is InChI=1S/C27H31ClF2N8O/c1-36-10-17-20(35-36)4-3-16(22(17)28)23-21-24(34-33-23)32-26(37(2)25(21)39)38-6-5-18-19(11-38)27(18,12-31)13-7-14(29)9-15(30)8-13/h3-4,7-10,18-19,21,23-24,26,32-34H,5-6,11-12,31H2,1-2H3/t18-,19+,21?,23?,24?,26?,27+/m1/s1.
What are the key properties of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 557.05 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(3,5-difluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 171663828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).