4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide

C24H22ClFN4O2 — CID 130362613

IUPAC4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide
SMILESCC#CC(=O)N1CCCC2CN(c3c(F)cc(C(N)=O)c4[nH]c5ccc(Cl)cc5c34)CC21
InChIInChI=1S/C24H22ClFN4O2/c1-2-4-20(31)30-8-3-5-13-11-29(12-19(13)30)23-17(26)10-16(24(27)32)22-21(23)15-9-14(25)6-7-18(15)28-22/h6-7,9-10,13,19,28H,3,5,8,11-12H2,1H3,(H2,27,32)
InChIKeyBLVZZOWAJQXUTI-UHFFFAOYSA-N
MW452.92 g/mol
LogP3.66
Rot. Bonds2

About 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide

4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide (PubChem CID 130362613) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide
PubChem CID130362613
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide
SMILESCC#CC(=O)N1CCCC2CN(c3c(F)cc(C(N)=O)c4[nH]c5ccc(Cl)cc5c34)CC21
InChIInChI=1S/C24H22ClFN4O2/c1-2-4-20(31)30-8-3-5-13-11-29(12-19(13)30)23-17(26)10-16(24(27)32)22-21(23)15-9-14(25)6-7-18(15)28-22/h6-7,9-10,13,19,28H,3,5,8,11-12H2,1H3,(H2,27,32)
InChIKeyBLVZZOWAJQXUTI-UHFFFAOYSA-N
XLogP3.66
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide?
The IUPAC name of 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide (CID 130362613) is 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide.
What is the SMILES notation for 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide?
The canonical SMILES for 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide is CC#CC(=O)N1CCCC2CN(c3c(F)cc(C(N)=O)c4[nH]c5ccc(Cl)cc5c34)CC21.
What is the InChIKey of 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide?
The InChIKey is BLVZZOWAJQXUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-2-4-20(31)30-8-3-5-13-11-29(12-19(13)30)23-17(26)10-16(24(27)32)22-21(23)15-9-14(25)6-7-18(15)28-22/h6-7,9-10,13,19,28H,3,5,8,11-12H2,1H3,(H2,27,32).
What are the key properties of 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide?
4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-chloro-3-fluoro-9H-carbazole-1-carboxamide is sourced from PubChem (CID 130362613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).