[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C32H39FN6O3 — CID 146347223

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C(C)(O)C5CCC5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H39FN6O3/c1-32(41,21-5-4-6-21)27-10-9-19-12-25(39(29(19)36-27)15-18-7-8-18)30-35-24-11-20(13-26(42-3)28(24)37(30)2)31(40)38-16-22(33)14-23(34)17-38/h9-13,18,21-23,41H,4-8,14-17,34H2,1-3H3/t22-,23-,32?/m1/s1
InChIKeyAKFLDWOPRDYHRT-ADGSLESKSA-N
MW574.70 g/mol
LogP4.53
Rot. Bonds7

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 146347223) has the molecular formula C32H39FN6O3 and a molecular weight of 574.70 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID146347223
Molecular FormulaC32H39FN6O3
Molecular Weight574.70 g/mol
Exact Mass574.31
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C(C)(O)C5CCC5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C32H39FN6O3/c1-32(41,21-5-4-6-21)27-10-9-19-12-25(39(29(19)36-27)15-18-7-8-18)30-35-24-11-20(13-26(42-3)28(24)37(30)2)31(40)38-16-22(33)14-23(34)17-38/h9-13,18,21-23,41H,4-8,14-17,34H2,1-3H3/t22-,23-,32?/m1/s1
InChIKeyAKFLDWOPRDYHRT-ADGSLESKSA-N
XLogP4.53
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 146347223) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(C(C)(O)C5CCC5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is AKFLDWOPRDYHRT-ADGSLESKSA-N. The full InChI is InChI=1S/C32H39FN6O3/c1-32(41,21-5-4-6-21)27-10-9-19-12-25(39(29(19)36-27)15-18-7-8-18)30-35-24-11-20(13-26(42-3)28(24)37(30)2)31(40)38-16-22(33)14-23(34)17-38/h9-13,18,21-23,41H,4-8,14-17,34H2,1-3H3/t22-,23-,32?/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 574.70 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-(1-cyclobutyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 146347223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).