[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

C28H31F3N6O2 — CID 156829839

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(C(C)(O)C(F)(F)F)nc3n2CC2CC2)nn2cc(C(=O)N3CCC[C@@H](N)C3)ccc12
InChIInChI=1S/C28H31F3N6O2/c1-16-21-9-7-19(26(38)35-11-3-4-20(32)15-35)14-37(21)34-24(16)22-12-18-8-10-23(27(2,39)28(29,30)31)33-25(18)36(22)13-17-5-6-17/h7-10,12,14,17,20,39H,3-6,11,13,15,32H2,1-2H3/t20-,27?/m1/s1
InChIKeyJSNWUTNRQLBEFK-ACVCQEAVSA-N
MW540.59 g/mol
LogP4.40
Rot. Bonds5

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829839) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829839
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(C(C)(O)C(F)(F)F)nc3n2CC2CC2)nn2cc(C(=O)N3CCC[C@@H](N)C3)ccc12
InChIInChI=1S/C28H31F3N6O2/c1-16-21-9-7-19(26(38)35-11-3-4-20(32)15-35)14-37(21)34-24(16)22-12-18-8-10-23(27(2,39)28(29,30)31)33-25(18)36(22)13-17-5-6-17/h7-10,12,14,17,20,39H,3-6,11,13,15,32H2,1-2H3/t20-,27?/m1/s1
InChIKeyJSNWUTNRQLBEFK-ACVCQEAVSA-N
XLogP4.40
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-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)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829839) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is Cc1c(-c2cc3ccc(C(C)(O)C(F)(F)F)nc3n2CC2CC2)nn2cc(C(=O)N3CCC[C@@H](N)C3)ccc12.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is JSNWUTNRQLBEFK-ACVCQEAVSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-16-21-9-7-19(26(38)35-11-3-4-20(32)15-35)14-37(21)34-24(16)22-12-18-8-10-23(27(2,39)28(29,30)31)33-25(18)36(22)13-17-5-6-17/h7-10,12,14,17,20,39H,3-6,11,13,15,32H2,1-2H3/t20-,27?/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 540.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).