3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide

C18H19ClF3N7O2 — CID 10115318

IUPAC3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide
SMILESNC(N)=NC(=O)CCNC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C18H19ClF3N7O2/c19-11-8-27-16(28-9-18(21,22)12-3-1-2-5-25-12)15(20)10(11)7-14(31)26-6-4-13(30)29-17(23)24/h1-3,5,8H,4,6-7,9H2,(H,26,31)(H,27,28)(H4,23,24,29,30)
InChIKeyHQROQZYJYDTBID-UHFFFAOYSA-N
MW457.84 g/mol
LogP1.32
Rot. Bonds9

About 3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide

3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide (PubChem CID 10115318) has the molecular formula C18H19ClF3N7O2 and a molecular weight of 457.84 g/mol. Its IUPAC name is 3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide.

Molecular Properties

Compound Name3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide
PubChem CID10115318
Molecular FormulaC18H19ClF3N7O2
Molecular Weight457.84 g/mol
Exact Mass457.12
IUPAC Name3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide
SMILESNC(N)=NC(=O)CCNC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C18H19ClF3N7O2/c19-11-8-27-16(28-9-18(21,22)12-3-1-2-5-25-12)15(20)10(11)7-14(31)26-6-4-13(30)29-17(23)24/h1-3,5,8H,4,6-7,9H2,(H,26,31)(H,27,28)(H4,23,24,29,30)
InChIKeyHQROQZYJYDTBID-UHFFFAOYSA-N
XLogP1.32
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Rac-(5-chloro-6-(6-methylpyridin-3-ylamino)pyridin-3-yl)(2-ethylpiperidin-1-yl)methanone
CID 23725698
(5-Chloro-6-((6-methylpyridin-3-yl)amino)pyridin-3-yl)-((2R)-2-ethylpiperidin-1-yl)methanone
CID 23725699
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
(3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67222084
2-chloro-N-(6-methylpyridin-2-yl)pyridine-3-carboxamide
CID 4174965
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11812296
N-((6-amino-2-methylpyridin-3-yl)methyl)-2-(6-chloro-3-(2-(5-chloropyridin-2-yl)-2,2-difluoroethylamino)-2-fluorophenyl)acetamide
CID 24779756
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[6-chloro-3-[[2-(5-chloro-1-oxidopyridin-1-ium-2-yl)-2,2-difluoroethyl]amino]-2-fluorophenyl]acetamide
CID 44443566
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
CID 44576717
N-[2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 49788942
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-pyridinylmethyl)-1H-pyrrole-2-carboxamide
CID 3759651
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-pyridinylmethyl)-1H-pyrrole-2-carboxamide
CID 3839471

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide?
The IUPAC name of 3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide (CID 10115318) is 3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide.
What is the SMILES notation for 3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide?
The canonical SMILES for 3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide is NC(N)=NC(=O)CCNC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F.
What is the InChIKey of 3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide?
The InChIKey is HQROQZYJYDTBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N7O2/c19-11-8-27-16(28-9-18(21,22)12-3-1-2-5-25-12)15(20)10(11)7-14(31)26-6-4-13(30)29-17(23)24/h1-3,5,8H,4,6-7,9H2,(H,26,31)(H,27,28)(H4,23,24,29,30).
What are the key properties of 3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide?
3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide has a molecular weight of 457.84 g/mol, XLogP of 1.32, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetyl]amino]-N-(diaminomethylidene)propanamide is sourced from PubChem (CID 10115318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).