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

C33H35FN8O3 — CID 166494633

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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(-c5cnc6c(c5)OCCN6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H35FN8O3/c1-40-29-25(9-20(11-27(29)44-2)33(43)41-16-22(34)13-23(35)17-41)39-32(40)26-10-19-5-6-24(38-31(19)42(26)15-18-3-4-18)21-12-28-30(37-14-21)36-7-8-45-28/h5-6,9-12,14,18,22-23H,3-4,7-8,13,15-17,35H2,1-2H3,(H,36,37)/t22-,23-/m1/s1
InChIKeyPCKWOWPZFCGMJY-DHIUTWEWSA-N
MW610.69 g/mol
LogP4.39
Rot. Bonds6

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494633) has the molecular formula C33H35FN8O3 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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166494633
Molecular FormulaC33H35FN8O3
Molecular Weight610.69 g/mol
Exact Mass610.28
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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(-c5cnc6c(c5)OCCN6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H35FN8O3/c1-40-29-25(9-20(11-27(29)44-2)33(43)41-16-22(34)13-23(35)17-41)39-32(40)26-10-19-5-6-24(38-31(19)42(26)15-18-3-4-18)21-12-28-30(37-14-21)36-7-8-45-28/h5-6,9-12,14,18,22-23H,3-4,7-8,13,15-17,35H2,1-2H3,(H,36,37)/t22-,23-/m1/s1
InChIKeyPCKWOWPZFCGMJY-DHIUTWEWSA-N
XLogP4.39
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494633) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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(-c5cnc6c(c5)OCCN6)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is PCKWOWPZFCGMJY-DHIUTWEWSA-N. The full InChI is InChI=1S/C33H35FN8O3/c1-40-29-25(9-20(11-27(29)44-2)33(43)41-16-22(34)13-23(35)17-41)39-32(40)26-10-19-5-6-24(38-31(19)42(26)15-18-3-4-18)21-12-28-30(37-14-21)36-7-8-45-28/h5-6,9-12,14,18,22-23H,3-4,7-8,13,15-17,35H2,1-2H3,(H,36,37)/t22-,23-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-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 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).