3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide

C34H36FN7O3 — CID 166493235

IUPAC3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cc(C(N)=O)ccc5C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H36FN7O3/c1-18-4-7-20(31(37)43)10-25(18)26-9-8-21-12-28(42(32(21)38-26)15-19-5-6-19)33-39-27-11-22(13-29(45-3)30(27)40(33)2)34(44)41-16-23(35)14-24(36)17-41/h4,7-13,19,23-24H,5-6,14-17,36H2,1-3H3,(H2,37,43)/t23-,24-/m1/s1
InChIKeyTVEUWOYRXFLNTK-DNQXCXABSA-N
MW609.71 g/mol
LogP4.59
Rot. Bonds7

About 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide

3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide (PubChem CID 166493235) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide
PubChem CID166493235
Molecular FormulaC34H36FN7O3
Molecular Weight609.71 g/mol
Exact Mass609.29
IUPAC Name3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cc(C(N)=O)ccc5C)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H36FN7O3/c1-18-4-7-20(31(37)43)10-25(18)26-9-8-21-12-28(42(32(21)38-26)15-19-5-6-19)33-39-27-11-22(13-29(45-3)30(27)40(33)2)34(44)41-16-23(35)14-24(36)17-41/h4,7-13,19,23-24H,5-6,14-17,36H2,1-3H3,(H2,37,43)/t23-,24-/m1/s1
InChIKeyTVEUWOYRXFLNTK-DNQXCXABSA-N
XLogP4.59
TPSA134.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide?
The IUPAC name of 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide (CID 166493235) is 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide?
The canonical SMILES for 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cc(C(N)=O)ccc5C)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide?
The InChIKey is TVEUWOYRXFLNTK-DNQXCXABSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-18-4-7-20(31(37)43)10-25(18)26-9-8-21-12-28(42(32(21)38-26)15-19-5-6-19)33-39-27-11-22(13-29(45-3)30(27)40(33)2)34(44)41-16-23(35)14-24(36)17-41/h4,7-13,19,23-24H,5-6,14-17,36H2,1-3H3,(H2,37,43)/t23-,24-/m1/s1.
What are the key properties of 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide?
3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide has a molecular weight of 609.71 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 166493235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).