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

C31H31FN10O2 — CID 166493290

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-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(-c5nc6ncccn6n5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C31H31FN10O2/c1-39-26-23(10-19(12-25(26)44-2)30(43)40-15-20(32)13-21(33)16-40)36-29(39)24-11-18-6-7-22(35-28(18)41(24)14-17-4-5-17)27-37-31-34-8-3-9-42(31)38-27/h3,6-12,17,20-21H,4-5,13-16,33H2,1-2H3/t20-,21-/m1/s1
InChIKeyFEKKZTRRHZNFKI-NHCUHLMSSA-N
MW594.66 g/mol
LogP3.62
Rot. Bonds6

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493290) has the molecular formula C31H31FN10O2 and a molecular weight of 594.66 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID166493290
Molecular FormulaC31H31FN10O2
Molecular Weight594.66 g/mol
Exact Mass594.26
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-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(-c5nc6ncccn6n5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C31H31FN10O2/c1-39-26-23(10-19(12-25(26)44-2)30(43)40-15-20(32)13-21(33)16-40)36-29(39)24-11-18-6-7-22(35-28(18)41(24)14-17-4-5-17)27-37-31-34-8-3-9-42(31)38-27/h3,6-12,17,20-21H,4-5,13-16,33H2,1-2H3/t20-,21-/m1/s1
InChIKeyFEKKZTRRHZNFKI-NHCUHLMSSA-N
XLogP3.62
TPSA134.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-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-([1,2,4]triazolo[1,5-a]pyrimidin-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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493290) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-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-([1,2,4]triazolo[1,5-a]pyrimidin-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-([1,2,4]triazolo[1,5-a]pyrimidin-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(-c5nc6ncccn6n5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is FEKKZTRRHZNFKI-NHCUHLMSSA-N. The full InChI is InChI=1S/C31H31FN10O2/c1-39-26-23(10-19(12-25(26)44-2)30(43)40-15-20(32)13-21(33)16-40)36-29(39)24-11-18-6-7-22(35-28(18)41(24)14-17-4-5-17)27-37-31-34-8-3-9-42(31)38-27/h3,6-12,17,20-21H,4-5,13-16,33H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-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-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 594.66 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).