4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide

C33H33N7O2 — CID 166494481

IUPAC4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide
SMILESCn1c(-c2cc3ccc(-c4ccc(C(N)=O)cc4)nc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc21
InChIInChI=1S/C33H33N7O2/c1-38-26-12-9-22(33(42)40-17-23-10-13-27(40)29(23)34)14-25(26)37-32(38)28-15-21-8-11-24(19-4-6-20(7-5-19)30(35)41)36-31(21)39(28)16-18-2-3-18/h4-9,11-12,14-15,18,23,27,29H,2-3,10,13,16-17,34H2,1H3,(H2,35,41)/t23?,27?,29-/m1/s1
InChIKeyPEABXDIGBOLOSL-XYFRODSISA-N
MW559.67 g/mol
LogP4.33
Rot. Bonds6

About 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide

4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide (PubChem CID 166494481) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide.

Molecular Properties

Compound Name4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide
PubChem CID166494481
Molecular FormulaC33H33N7O2
Molecular Weight559.67 g/mol
Exact Mass559.27
IUPAC Name4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide
SMILESCn1c(-c2cc3ccc(-c4ccc(C(N)=O)cc4)nc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc21
InChIInChI=1S/C33H33N7O2/c1-38-26-12-9-22(33(42)40-17-23-10-13-27(40)29(23)34)14-25(26)37-32(38)28-15-21-8-11-24(19-4-6-20(7-5-19)30(35)41)36-31(21)39(28)16-18-2-3-18/h4-9,11-12,14-15,18,23,27,29H,2-3,10,13,16-17,34H2,1H3,(H2,35,41)/t23?,27?,29-/m1/s1
InChIKeyPEABXDIGBOLOSL-XYFRODSISA-N
XLogP4.33
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide?
The IUPAC name of 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide (CID 166494481) is 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide.
What is the SMILES notation for 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide?
The canonical SMILES for 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide is Cn1c(-c2cc3ccc(-c4ccc(C(N)=O)cc4)nc3n2CC2CC2)nc2cc(C(=O)N3CC4CCC3[C@@H]4N)ccc21.
What is the InChIKey of 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide?
The InChIKey is PEABXDIGBOLOSL-XYFRODSISA-N. The full InChI is InChI=1S/C33H33N7O2/c1-38-26-12-9-22(33(42)40-17-23-10-13-27(40)29(23)34)14-25(26)37-32(38)28-15-21-8-11-24(19-4-6-20(7-5-19)30(35)41)36-31(21)39(28)16-18-2-3-18/h4-9,11-12,14-15,18,23,27,29H,2-3,10,13,16-17,34H2,1H3,(H2,35,41)/t23?,27?,29-/m1/s1.
What are the key properties of 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide?
4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide has a molecular weight of 559.67 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]benzamide is sourced from PubChem (CID 166494481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).