2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C28H29ClFN7O — CID 170430874

IUPAC2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN1Cc2c(ccc(-c3c[nH]c4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)n(C)c(=O)c34)c2Cl)N1
InChIInChI=1S/C28H29ClFN7O/c1-35-12-17-22(34-35)8-7-15(24(17)29)16-11-32-25-23(16)26(38)36(2)27(33-25)37-10-9-18-20(13-37)28(18,14-31)19-5-3-4-6-21(19)30/h3-8,11,18,20,32,34H,9-10,12-14,31H2,1-2H3/t18-,20+,28-/m1/s1
InChIKeyUBHQDXXUJYGVDI-JTAARSKYSA-N
MW534.04 g/mol
LogP3.85
Rot. Bonds4

About 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 170430874) has the molecular formula C28H29ClFN7O and a molecular weight of 534.04 g/mol. Its IUPAC name is 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID170430874
Molecular FormulaC28H29ClFN7O
Molecular Weight534.04 g/mol
Exact Mass533.21
IUPAC Name2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN1Cc2c(ccc(-c3c[nH]c4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)n(C)c(=O)c34)c2Cl)N1
InChIInChI=1S/C28H29ClFN7O/c1-35-12-17-22(34-35)8-7-15(24(17)29)16-11-32-25-23(16)26(38)36(2)27(33-25)37-10-9-18-20(13-37)28(18,14-31)19-5-3-4-6-21(19)30/h3-8,11,18,20,32,34H,9-10,12-14,31H2,1-2H3/t18-,20+,28-/m1/s1
InChIKeyUBHQDXXUJYGVDI-JTAARSKYSA-N
XLogP3.85
TPSA95.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 170430874) is 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CN1Cc2c(ccc(-c3c[nH]c4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)n(C)c(=O)c34)c2Cl)N1.
What is the InChIKey of 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is UBHQDXXUJYGVDI-JTAARSKYSA-N. The full InChI is InChI=1S/C28H29ClFN7O/c1-35-12-17-22(34-35)8-7-15(24(17)29)16-11-32-25-23(16)26(38)36(2)27(33-25)37-10-9-18-20(13-37)28(18,14-31)19-5-3-4-6-21(19)30/h3-8,11,18,20,32,34H,9-10,12-14,31H2,1-2H3/t18-,20+,28-/m1/s1.
What are the key properties of 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 534.04 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-5-(4-chloro-2-methyl-1,3-dihydroindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 170430874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).