5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine

C26H27F2N5 — CID 91266100

IUPAC5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine
SMILESC=CCCC(CF)NCCc1ccc(-c2c(N)c3cc(F)ccc3n2-c2ccncc2)nc1
InChIInChI=1S/C26H27F2N5/c1-2-3-4-20(16-27)31-14-9-18-5-7-23(32-17-18)26-25(29)22-15-19(28)6-8-24(22)33(26)21-10-12-30-13-11-21/h2,5-8,10-13,15,17,20,31H,1,3-4,9,14,16,29H2
InChIKeyKCMSAKUTYFYJGW-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.25
Rot. Bonds10

About 5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine

5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine (PubChem CID 91266100) has the molecular formula C26H27F2N5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine.

Molecular Properties

Compound Name5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine
PubChem CID91266100
Molecular FormulaC26H27F2N5
Molecular Weight447.53 g/mol
Exact Mass447.22
IUPAC Name5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine
SMILESC=CCCC(CF)NCCc1ccc(-c2c(N)c3cc(F)ccc3n2-c2ccncc2)nc1
InChIInChI=1S/C26H27F2N5/c1-2-3-4-20(16-27)31-14-9-18-5-7-23(32-17-18)26-25(29)22-15-19(28)6-8-24(22)33(26)21-10-12-30-13-11-21/h2,5-8,10-13,15,17,20,31H,1,3-4,9,14,16,29H2
InChIKeyKCMSAKUTYFYJGW-UHFFFAOYSA-N
XLogP5.25
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine?
The IUPAC name of 5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine (CID 91266100) is 5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine.
What is the SMILES notation for 5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine?
The canonical SMILES for 5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine is C=CCCC(CF)NCCc1ccc(-c2c(N)c3cc(F)ccc3n2-c2ccncc2)nc1.
What is the InChIKey of 5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine?
The InChIKey is KCMSAKUTYFYJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5/c1-2-3-4-20(16-27)31-14-9-18-5-7-23(32-17-18)26-25(29)22-15-19(28)6-8-24(22)33(26)21-10-12-30-13-11-21/h2,5-8,10-13,15,17,20,31H,1,3-4,9,14,16,29H2.
What are the key properties of 5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine?
5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine has a molecular weight of 447.53 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[5-[2-(1-fluorohex-5-en-2-ylamino)ethyl]-2-pyridinyl]-1-pyridin-4-ylindol-3-amine is sourced from PubChem (CID 91266100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).