4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide

C26H25FN6O2 — CID 86763013

IUPAC4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide
SMILESCn1cc(-c2cc3c(N4CCC[C@@H](N5Cc6ccc(F)cc6C5=O)C4)ccc(C(N)=O)c3[nH]2)cn1
InChIInChI=1S/C26H25FN6O2/c1-31-12-16(11-29-31)22-10-21-23(7-6-19(25(28)34)24(21)30-22)32-8-2-3-18(14-32)33-13-15-4-5-17(27)9-20(15)26(33)35/h4-7,9-12,18,30H,2-3,8,13-14H2,1H3,(H2,28,34)/t18-/m1/s1
InChIKeyIBUFPCUVSHSDKT-GOSISDBHSA-N
MW472.52 g/mol
LogP3.43
Rot. Bonds4

About 4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide

4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide (PubChem CID 86763013) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide
PubChem CID86763013
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide
SMILESCn1cc(-c2cc3c(N4CCC[C@@H](N5Cc6ccc(F)cc6C5=O)C4)ccc(C(N)=O)c3[nH]2)cn1
InChIInChI=1S/C26H25FN6O2/c1-31-12-16(11-29-31)22-10-21-23(7-6-19(25(28)34)24(21)30-22)32-8-2-3-18(14-32)33-13-15-4-5-17(27)9-20(15)26(33)35/h4-7,9-12,18,30H,2-3,8,13-14H2,1H3,(H2,28,34)/t18-/m1/s1
InChIKeyIBUFPCUVSHSDKT-GOSISDBHSA-N
XLogP3.43
TPSA100.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide (CID 86763013) is 4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide is Cn1cc(-c2cc3c(N4CCC[C@@H](N5Cc6ccc(F)cc6C5=O)C4)ccc(C(N)=O)c3[nH]2)cn1.
What is the InChIKey of 4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
The InChIKey is IBUFPCUVSHSDKT-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-31-12-16(11-29-31)22-10-21-23(7-6-19(25(28)34)24(21)30-22)32-8-2-3-18(14-32)33-13-15-4-5-17(27)9-20(15)26(33)35/h4-7,9-12,18,30H,2-3,8,13-14H2,1H3,(H2,28,34)/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide?
4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(5-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-2-(1-methylpyrazol-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 86763013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).