4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide

C31H30FN5O3 — CID 155317820

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N[C@@H]3CCNC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H30FN5O3/c1-31(2,17-40-3)28-27(18-4-6-19(7-5-18)29(38)35-24-12-13-33-30(24)39)23-15-25-20(16-34-36-25)14-26(23)37(28)22-10-8-21(32)9-11-22/h4-11,14-16,24H,12-13,17H2,1-3H3,(H,33,39)(H,34,36)(H,35,38)/t24-/m1/s1
InChIKeyHAWJTLSHPXNRKX-XMMPIXPASA-N
MW539.61 g/mol
LogP4.86
Rot. Bonds7

About 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 155317820) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide
PubChem CID155317820
Molecular FormulaC31H30FN5O3
Molecular Weight539.61 g/mol
Exact Mass539.23
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N[C@@H]3CCNC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H30FN5O3/c1-31(2,17-40-3)28-27(18-4-6-19(7-5-18)29(38)35-24-12-13-33-30(24)39)23-15-25-20(16-34-36-25)14-26(23)37(28)22-10-8-21(32)9-11-22/h4-11,14-16,24H,12-13,17H2,1-3H3,(H,33,39)(H,34,36)(H,35,38)/t24-/m1/s1
InChIKeyHAWJTLSHPXNRKX-XMMPIXPASA-N
XLogP4.86
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide (CID 155317820) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)N[C@@H]3CCNC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is HAWJTLSHPXNRKX-XMMPIXPASA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-31(2,17-40-3)28-27(18-4-6-19(7-5-18)29(38)35-24-12-13-33-30(24)39)23-15-25-20(16-34-36-25)14-26(23)37(28)22-10-8-21(32)9-11-22/h4-11,14-16,24H,12-13,17H2,1-3H3,(H,33,39)(H,34,36)(H,35,38)/t24-/m1/s1.
What are the key properties of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 539.61 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-[(3R)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155317820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).