2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene

C24H30FN5O2 — CID 143142417

IUPAC2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.NCCCC(N)C(=O)NCC(=O)NC1=CCC=c2ncccc2=C1
InChIInChI=1S/C17H23N5O2.C7H7F/c18-8-2-6-14(19)17(24)21-11-16(23)22-13-5-1-7-15-12(10-13)4-3-9-20-15;1-6-2-4-7(8)5-3-6/h3-5,7,9-10,14H,1-2,6,8,11,18-19H2,(H,21,24)(H,22,23);2-5H,1H3
InChIKeyKAOJHKWLVAQHHU-UHFFFAOYSA-N
MW439.54 g/mol
LogP0.36
Rot. Bonds7

About 2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene

2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene (PubChem CID 143142417) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene
PubChem CID143142417
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.NCCCC(N)C(=O)NCC(=O)NC1=CCC=c2ncccc2=C1
InChIInChI=1S/C17H23N5O2.C7H7F/c18-8-2-6-14(19)17(24)21-11-16(23)22-13-5-1-7-15-12(10-13)4-3-9-20-15;1-6-2-4-7(8)5-3-6/h3-5,7,9-10,14H,1-2,6,8,11,18-19H2,(H,21,24)(H,22,23);2-5H,1H3
InChIKeyKAOJHKWLVAQHHU-UHFFFAOYSA-N
XLogP0.36
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene?
The IUPAC name of 2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene (CID 143142417) is 2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene.
What is the SMILES notation for 2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene?
The canonical SMILES for 2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene is Cc1ccc(F)cc1.NCCCC(N)C(=O)NCC(=O)NC1=CCC=c2ncccc2=C1.
What is the InChIKey of 2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene?
The InChIKey is KAOJHKWLVAQHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.C7H7F/c18-8-2-6-14(19)17(24)21-11-16(23)22-13-5-1-7-15-12(10-13)4-3-9-20-15;1-6-2-4-7(8)5-3-6/h3-5,7,9-10,14H,1-2,6,8,11,18-19H2,(H,21,24)(H,22,23);2-5H,1H3.
What are the key properties of 2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene?
2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene has a molecular weight of 439.54 g/mol, XLogP of 0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-N-[2-(8H-cyclohepta[b]pyridin-6-ylamino)-2-oxoethyl]pentanamide;1-fluoro-4-methylbenzene is sourced from PubChem (CID 143142417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).