[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

C32H38FN7O3S — CID 156829475

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(N4CCC(S(C)(=O)=O)CC4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12
InChIInChI=1S/C32H38FN7O3S/c1-18-29(36-40-17-22(13-24(33)30(18)40)32(41)39-16-21-5-7-25(39)28(21)34)26-14-20-6-8-27(35-31(20)38(26)15-19-3-4-19)37-11-9-23(10-12-37)44(2,42)43/h6,8,13-14,17,19,21,23,25,28H,3-5,7,9-12,15-16,34H2,1-2H3/t21?,25?,28-/m1/s1
InChIKeyYOQGSBYFJNAVCH-QREUFCTJSA-N
MW619.77 g/mol
LogP3.78
Rot. Bonds6

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829475) has the molecular formula C32H38FN7O3S and a molecular weight of 619.77 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829475
Molecular FormulaC32H38FN7O3S
Molecular Weight619.77 g/mol
Exact Mass619.27
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(N4CCC(S(C)(=O)=O)CC4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12
InChIInChI=1S/C32H38FN7O3S/c1-18-29(36-40-17-22(13-24(33)30(18)40)32(41)39-16-21-5-7-25(39)28(21)34)26-14-20-6-8-27(35-31(20)38(26)15-19-3-4-19)37-11-9-23(10-12-37)44(2,42)43/h6,8,13-14,17,19,21,23,25,28H,3-5,7,9-12,15-16,34H2,1-2H3/t21?,25?,28-/m1/s1
InChIKeyYOQGSBYFJNAVCH-QREUFCTJSA-N
XLogP3.78
TPSA118.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829475) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.
What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is Cc1c(-c2cc3ccc(N4CCC(S(C)(=O)=O)CC4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)cc(F)c12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is YOQGSBYFJNAVCH-QREUFCTJSA-N. The full InChI is InChI=1S/C32H38FN7O3S/c1-18-29(36-40-17-22(13-24(33)30(18)40)32(41)39-16-21-5-7-25(39)28(21)34)26-14-20-6-8-27(35-31(20)38(26)15-19-3-4-19)37-11-9-23(10-12-37)44(2,42)43/h6,8,13-14,17,19,21,23,25,28H,3-5,7,9-12,15-16,34H2,1-2H3/t21?,25?,28-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 619.77 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methylsulfonylpiperidin-1-yl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).