4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile

C30H30FN7O — CID 123949591

IUPAC4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESCCC1=CN=c2[nH]ccc2=C(c2ccn(C(CC#N)CN3CCN(C(=O)c4ccc(C#N)cc4F)CC3)c2)C1
InChIInChI=1S/C30H30FN7O/c1-2-21-15-27(25-6-9-34-29(25)35-18-21)23-7-10-38(19-23)24(5-8-32)20-36-11-13-37(14-12-36)30(39)26-4-3-22(17-33)16-28(26)31/h3-4,6-7,9-10,16,18-19,24H,2,5,11-15,20H2,1H3,(H,34,35)
InChIKeyICKSOASCFXOERY-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.26
Rot. Bonds7

About 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile

4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 123949591) has the molecular formula C30H30FN7O and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
PubChem CID123949591
Molecular FormulaC30H30FN7O
Molecular Weight523.62 g/mol
Exact Mass523.25
IUPAC Name4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESCCC1=CN=c2[nH]ccc2=C(c2ccn(C(CC#N)CN3CCN(C(=O)c4ccc(C#N)cc4F)CC3)c2)C1
InChIInChI=1S/C30H30FN7O/c1-2-21-15-27(25-6-9-34-29(25)35-18-21)23-7-10-38(19-23)24(5-8-32)20-36-11-13-37(14-12-36)30(39)26-4-3-22(17-33)16-28(26)31/h3-4,6-7,9-10,16,18-19,24H,2,5,11-15,20H2,1H3,(H,34,35)
InChIKeyICKSOASCFXOERY-UHFFFAOYSA-N
XLogP3.26
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile (CID 123949591) is 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile is CCC1=CN=c2[nH]ccc2=C(c2ccn(C(CC#N)CN3CCN(C(=O)c4ccc(C#N)cc4F)CC3)c2)C1.
What is the InChIKey of 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile?
The InChIKey is ICKSOASCFXOERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O/c1-2-21-15-27(25-6-9-34-29(25)35-18-21)23-7-10-38(19-23)24(5-8-32)20-36-11-13-37(14-12-36)30(39)26-4-3-22(17-33)16-28(26)31/h3-4,6-7,9-10,16,18-19,24H,2,5,11-15,20H2,1H3,(H,34,35).
What are the key properties of 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile?
4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 523.62 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-cyano-2-[3-(6-ethyl-1,5-dihydropyrrolo[2,3-b]azepin-4-yl)pyrrol-1-yl]propyl]piperazine-1-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 123949591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).