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

C31H31FN6O2 — CID 156829056

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(-c4cccc(O)c4F)nc3n2CC2CC2)nn2cc(C(=O)N3CCC[C@@H](N)C3)ccc12
InChIInChI=1S/C31H31FN6O2/c1-18-25-12-10-21(31(40)36-13-3-4-22(33)17-36)16-38(25)35-29(18)26-14-20-9-11-24(23-5-2-6-27(39)28(23)32)34-30(20)37(26)15-19-7-8-19/h2,5-6,9-12,14,16,19,22,39H,3-4,7-8,13,15,17,33H2,1H3/t22-/m1/s1
InChIKeyVVOVQVNRQICVNQ-JOCHJYFZSA-N
MW538.63 g/mol
LogP5.14
Rot. Bonds5

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)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-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (PubChem CID 156829056) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)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-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
PubChem CID156829056
Molecular FormulaC31H31FN6O2
Molecular Weight538.63 g/mol
Exact Mass538.25
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCc1c(-c2cc3ccc(-c4cccc(O)c4F)nc3n2CC2CC2)nn2cc(C(=O)N3CCC[C@@H](N)C3)ccc12
InChIInChI=1S/C31H31FN6O2/c1-18-25-12-10-21(31(40)36-13-3-4-22(33)17-36)16-38(25)35-29(18)26-14-20-9-11-24(23-5-2-6-27(39)28(23)32)34-30(20)37(26)15-19-7-8-19/h2,5-6,9-12,14,16,19,22,39H,3-4,7-8,13,15,17,33H2,1H3/t22-/m1/s1
InChIKeyVVOVQVNRQICVNQ-JOCHJYFZSA-N
XLogP5.14
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)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-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone (CID 156829056) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)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-(2-fluoro-3-hydroxyphenyl)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-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is Cc1c(-c2cc3ccc(-c4cccc(O)c4F)nc3n2CC2CC2)nn2cc(C(=O)N3CCC[C@@H](N)C3)ccc12.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone?
The InChIKey is VVOVQVNRQICVNQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-18-25-12-10-21(31(40)36-13-3-4-22(33)17-36)16-38(25)35-29(18)26-14-20-9-11-24(23-5-2-6-27(39)28(23)32)34-30(20)37(26)15-19-7-8-19/h2,5-6,9-12,14,16,19,22,39H,3-4,7-8,13,15,17,33H2,1H3/t22-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)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-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone has a molecular weight of 538.63 g/mol, XLogP of 5.14, 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-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone is sourced from PubChem (CID 156829056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).