4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile

C27H25FN6O — CID 144991128

IUPAC4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(C(=O)N4CCCCC4)c3C3CC3)ccc21
InChIInChI=1S/C27H25FN6O/c1-32-23-10-9-21(13-20(23)16-30-32)34-25(17-5-6-17)24(27(35)33-11-3-2-4-12-33)31-26(34)18-7-8-19(15-29)22(28)14-18/h7-10,13-14,16-17H,2-6,11-12H2,1H3
InChIKeyPIPDWNPSINHDBW-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.94
Rot. Bonds4

About 4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile

4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 144991128) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is 4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile
PubChem CID144991128
Molecular FormulaC27H25FN6O
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC Name4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile
SMILESCn1ncc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(C(=O)N4CCCCC4)c3C3CC3)ccc21
InChIInChI=1S/C27H25FN6O/c1-32-23-10-9-21(13-20(23)16-30-32)34-25(17-5-6-17)24(27(35)33-11-3-2-4-12-33)31-26(34)18-7-8-19(15-29)22(28)14-18/h7-10,13-14,16-17H,2-6,11-12H2,1H3
InChIKeyPIPDWNPSINHDBW-UHFFFAOYSA-N
XLogP4.94
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile (CID 144991128) is 4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile is Cn1ncc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(C(=O)N4CCCCC4)c3C3CC3)ccc21.
What is the InChIKey of 4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is PIPDWNPSINHDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O/c1-32-23-10-9-21(13-20(23)16-30-32)34-25(17-5-6-17)24(27(35)33-11-3-2-4-12-33)31-26(34)18-7-8-19(15-29)22(28)14-18/h7-10,13-14,16-17H,2-6,11-12H2,1H3.
What are the key properties of 4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile?
4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 468.54 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-1-(1-methylindazol-5-yl)-4-(piperidine-1-carbonyl)imidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 144991128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).