[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C34H35FN6O4 — CID 166494599

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)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(-c5ccc6c(c5)OCCO6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H35FN6O4/c1-39-31-26(11-22(14-30(31)43-2)34(42)40-17-23(35)15-24(36)18-40)38-33(39)27-12-21-5-7-25(37-32(21)41(27)16-19-3-4-19)20-6-8-28-29(13-20)45-10-9-44-28/h5-8,11-14,19,23-24H,3-4,9-10,15-18,36H2,1-2H3/t23-,24-/m1/s1
InChIKeyWVASGSMCEOZRIR-DNQXCXABSA-N
MW610.69 g/mol
LogP4.96
Rot. Bonds6

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494599) has the molecular formula C34H35FN6O4 and a molecular weight of 610.69 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)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-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166494599
Molecular FormulaC34H35FN6O4
Molecular Weight610.69 g/mol
Exact Mass610.27
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)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(-c5ccc6c(c5)OCCO6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H35FN6O4/c1-39-31-26(11-22(14-30(31)43-2)34(42)40-17-23(35)15-24(36)18-40)38-33(39)27-12-21-5-7-25(37-32(21)41(27)16-19-3-4-19)20-6-8-28-29(13-20)45-10-9-44-28/h5-8,11-14,19,23-24H,3-4,9-10,15-18,36H2,1-2H3/t23-,24-/m1/s1
InChIKeyWVASGSMCEOZRIR-DNQXCXABSA-N
XLogP4.96
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)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-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)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-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494599) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)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-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)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-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)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(-c5ccc6c(c5)OCCO6)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is WVASGSMCEOZRIR-DNQXCXABSA-N. The full InChI is InChI=1S/C34H35FN6O4/c1-39-31-26(11-22(14-30(31)43-2)34(42)40-17-23(35)15-24(36)18-40)38-33(39)27-12-21-5-7-25(37-32(21)41(27)16-19-3-4-19)20-6-8-28-29(13-20)45-10-9-44-28/h5-8,11-14,19,23-24H,3-4,9-10,15-18,36H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 610.69 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).