[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

C28H30F2N6O — CID 156828880

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(C4CC4)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)cc(F)c12
InChIInChI=1S/C28H30F2N6O/c1-15-25(24-9-18-6-7-23(17-4-5-17)32-27(18)35(24)11-16-2-3-16)33-36-12-19(8-22(30)26(15)36)28(37)34-13-20(29)10-21(31)14-34/h6-9,12,16-17,20-21H,2-5,10-11,13-14,31H2,1H3/t20-,21-/m1/s1
InChIKeyKLLWOUFWGFKAQU-NHCUHLMSSA-N
MW504.59 g/mol
LogP4.60
Rot. Bonds5

About [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156828880) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156828880
Molecular FormulaC28H30F2N6O
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(C4CC4)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)cc(F)c12
InChIInChI=1S/C28H30F2N6O/c1-15-25(24-9-18-6-7-23(17-4-5-17)32-27(18)35(24)11-16-2-3-16)33-36-12-19(8-22(30)26(15)36)28(37)34-13-20(29)10-21(31)14-34/h6-9,12,16-17,20-21H,2-5,10-11,13-14,31H2,1H3/t20-,21-/m1/s1
InChIKeyKLLWOUFWGFKAQU-NHCUHLMSSA-N
XLogP4.60
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-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-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The IUPAC name of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156828880) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.
What is the SMILES notation for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The canonical SMILES for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is Cc1c(-c2cc3ccc(C4CC4)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)cc(F)c12.
What is the InChIKey of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is KLLWOUFWGFKAQU-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H30F2N6O/c1-15-25(24-9-18-6-7-23(17-4-5-17)32-27(18)35(24)11-16-2-3-16)33-36-12-19(8-22(30)26(15)36)28(37)34-13-20(29)10-21(31)14-34/h6-9,12,16-17,20-21H,2-5,10-11,13-14,31H2,1H3/t20-,21-/m1/s1.
What are the key properties of [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 504.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[6-cyclopropyl-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156828880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).