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

C29H33F3N6O3 — CID 146347218

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,3-difluoro-2-hydroxypropan-2-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(C(O)(CF)CF)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C29H33F3N6O3/c1-36-25-21(7-18(9-23(25)41-2)28(39)37-12-19(32)10-20(33)13-37)34-27(36)22-8-17-5-6-24(29(40,14-30)15-31)35-26(17)38(22)11-16-3-4-16/h5-9,16,19-20,40H,3-4,10-15,33H2,1-2H3/t19-,20-/m1/s1
InChIKeyWPPGVUDJTWDNTC-WOJBJXKFSA-N
MW570.62 g/mol
LogP3.65
Rot. Bonds8

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,3-difluoro-2-hydroxypropan-2-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-(1,3-difluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 146347218) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,3-difluoro-2-hydroxypropan-2-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-(1,3-difluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID146347218
Molecular FormulaC29H33F3N6O3
Molecular Weight570.62 g/mol
Exact Mass570.26
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,3-difluoro-2-hydroxypropan-2-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(C(O)(CF)CF)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C29H33F3N6O3/c1-36-25-21(7-18(9-23(25)41-2)28(39)37-12-19(32)10-20(33)13-37)34-27(36)22-8-17-5-6-24(29(40,14-30)15-31)35-26(17)38(22)11-16-3-4-16/h5-9,16,19-20,40H,3-4,10-15,33H2,1-2H3/t19-,20-/m1/s1
InChIKeyWPPGVUDJTWDNTC-WOJBJXKFSA-N
XLogP3.65
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(1,3-difluoro-2-hydroxypropan-2-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-(1,3-difluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 146347218) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,3-difluoro-2-hydroxypropan-2-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-(1,3-difluoro-2-hydroxypropan-2-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-(1,3-difluoro-2-hydroxypropan-2-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(C(O)(CF)CF)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,3-difluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is WPPGVUDJTWDNTC-WOJBJXKFSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-36-25-21(7-18(9-23(25)41-2)28(39)37-12-19(32)10-20(33)13-37)34-27(36)22-8-17-5-6-24(29(40,14-30)15-31)35-26(17)38(22)11-16-3-4-16/h5-9,16,19-20,40H,3-4,10-15,33H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,3-difluoro-2-hydroxypropan-2-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-(1,3-difluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 570.62 g/mol, XLogP of 3.65, 8 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-[1-(cyclopropylmethyl)-6-(1,3-difluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 146347218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).