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

C33H31F3N6O2 — CID 156829428

IUPAC[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(-c4ccc(OC(F)F)c(F)c4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc12
InChIInChI=1S/C33H31F3N6O2/c1-17-25-9-6-22(32(43)41-15-21-5-10-26(41)29(21)37)16-42(25)39-30(17)27-13-20-4-8-24(38-31(20)40(27)14-18-2-3-18)19-7-11-28(23(34)12-19)44-33(35)36/h4,6-9,11-13,16,18,21,26,29,33H,2-3,5,10,14-15,37H2,1H3/t21?,26?,29-/m1/s1
InChIKeyVJQGMUXNYFGJLZ-GNTVVGMTSA-N
MW600.65 g/mol
LogP6.04
Rot. Bonds7

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-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-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829428) has the molecular formula C33H31F3N6O2 and a molecular weight of 600.65 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-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-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829428
Molecular FormulaC33H31F3N6O2
Molecular Weight600.65 g/mol
Exact Mass600.25
IUPAC Name[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(-c4ccc(OC(F)F)c(F)c4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc12
InChIInChI=1S/C33H31F3N6O2/c1-17-25-9-6-22(32(43)41-15-21-5-10-26(41)29(21)37)16-42(25)39-30(17)27-13-20-4-8-24(38-31(20)40(27)14-18-2-3-18)19-7-11-28(23(34)12-19)44-33(35)36/h4,6-9,11-13,16,18,21,26,29,33H,2-3,5,10,14-15,37H2,1H3/t21?,26?,29-/m1/s1
InChIKeyVJQGMUXNYFGJLZ-GNTVVGMTSA-N
XLogP6.04
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-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-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-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-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829428) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-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-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-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-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is Cc1c(-c2cc3ccc(-c4ccc(OC(F)F)c(F)c4)nc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc12.
What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is VJQGMUXNYFGJLZ-GNTVVGMTSA-N. The full InChI is InChI=1S/C33H31F3N6O2/c1-17-25-9-6-22(32(43)41-15-21-5-10-26(41)29(21)37)16-42(25)39-30(17)27-13-20-4-8-24(38-31(20)40(27)14-18-2-3-18)19-7-11-28(23(34)12-19)44-33(35)36/h4,6-9,11-13,16,18,21,26,29,33H,2-3,5,10,14-15,37H2,1H3/t21?,26?,29-/m1/s1.
What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-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-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 600.65 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(difluoromethoxy)-3-fluorophenyl]pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).