2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate

C30H26Cl2F6N6O4 — CID 157096106

IUPAC2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F.O=C(O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C16H15ClF3N3O2.C14H11ClF3N3O2/c1-2-25-13(24)7-10-11(17)8-22-15(14(10)18)23-9-16(19,20)12-5-3-4-6-21-12;15-9-6-20-13(12(16)8(9)5-11(22)23)21-7-14(17,18)10-3-1-2-4-19-10/h3-6,8H,2,7,9H2,1H3,(H,22,23);1-4,6H,5,7H2,(H,20,21)(H,22,23)
InChIKeyAFFNMCQUTCJEHA-UHFFFAOYSA-N
MW719.47 g/mol
LogP6.68
Rot. Bonds13

About 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate

2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate (PubChem CID 157096106) has the molecular formula C30H26Cl2F6N6O4 and a molecular weight of 719.47 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate.

Molecular Properties

Compound Name2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate
PubChem CID157096106
Molecular FormulaC30H26Cl2F6N6O4
Molecular Weight719.47 g/mol
Exact Mass718.13
IUPAC Name2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F.O=C(O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F
InChIInChI=1S/C16H15ClF3N3O2.C14H11ClF3N3O2/c1-2-25-13(24)7-10-11(17)8-22-15(14(10)18)23-9-16(19,20)12-5-3-4-6-21-12;15-9-6-20-13(12(16)8(9)5-11(22)23)21-7-14(17,18)10-3-1-2-4-19-10/h3-6,8H,2,7,9H2,1H3,(H,22,23);1-4,6H,5,7H2,(H,20,21)(H,22,23)
InChIKeyAFFNMCQUTCJEHA-UHFFFAOYSA-N
XLogP6.68
TPSA139.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.47
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(5-Chloro-2-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetic acid
CID 23000557
Ethyl(3-chloro-6-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-2,5-difluoro-4-pyridinyl)acetate
CID 23000565
Ethyl(2-{(tert-butoxycarbonyl)[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-5-chloro-3-fluoro-4-pyridinyl)acetate
CID 23000568
(5-Chloro-2-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetic acid
CID 23000569
Ethyl(5-chloro-2-{[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetate
CID 23000570
2-[5-Chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
CID 23000574
Ethyl(2-{(tert-butoxycarbonyl)[2,2-difluoro-2-(2-pyridinyl)ethyl]amino}-5-chloro-3,6-difluoro-4-pyridinyl)acetate
CID 23000595
2-[5-Chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetic acid
CID 23000609
Ethyl{2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoropyridin-4-yl}acetate
CID 23000617
Ethyl(5-chloro-2-{[2,2-difluoro-2-(1-oxido-2-pyridinyl)ethyl]amino}-3-fluoro-4-pyridinyl)acetate
CID 59085845
Ethyl 2-[3-chloro-2,5-difluoro-6-(2-pyridin-2-ylethylamino)-4-pyridinyl]acetate
CID 69572030
2-[5-Chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]butanoic acid
CID 70031581

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate?
The IUPAC name of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate (CID 157096106) is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate.
What is the SMILES notation for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate?
The canonical SMILES for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate is CCOC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F.O=C(O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F.
What is the InChIKey of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate?
The InChIKey is AFFNMCQUTCJEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2.C14H11ClF3N3O2/c1-2-25-13(24)7-10-11(17)8-22-15(14(10)18)23-9-16(19,20)12-5-3-4-6-21-12;15-9-6-20-13(12(16)8(9)5-11(22)23)21-7-14(17,18)10-3-1-2-4-19-10/h3-6,8H,2,7,9H2,1H3,(H,22,23);1-4,6H,5,7H2,(H,20,21)(H,22,23).
What are the key properties of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate?
2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate has a molecular weight of 719.47 g/mol, XLogP of 6.68, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetic acid;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate is sourced from PubChem (CID 157096106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).