1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide

C26H25F4N5O2 — CID 159281474

IUPAC1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(CC(=O)c2cncc(N)c2)CC1)c1ncc(Nc2c(F)cccc2C(C)(F)F)cc1F
InChIInChI=1S/C26H25F4N5O2/c1-14(34-24(37)26(6-7-26)10-21(36)15-8-16(31)12-32-11-15)22-20(28)9-17(13-33-22)35-23-18(25(2,29)30)4-3-5-19(23)27/h3-5,8-9,11-14,35H,6-7,10,31H2,1-2H3,(H,34,37)
InChIKeyKYYXLEBHCLQRCS-UHFFFAOYSA-N
MW515.51 g/mol
LogP5.42
Rot. Bonds9

About 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide

1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide (PubChem CID 159281474) has the molecular formula C26H25F4N5O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide
PubChem CID159281474
Molecular FormulaC26H25F4N5O2
Molecular Weight515.51 g/mol
Exact Mass515.19
IUPAC Name1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(CC(=O)c2cncc(N)c2)CC1)c1ncc(Nc2c(F)cccc2C(C)(F)F)cc1F
InChIInChI=1S/C26H25F4N5O2/c1-14(34-24(37)26(6-7-26)10-21(36)15-8-16(31)12-32-11-15)22-20(28)9-17(13-33-22)35-23-18(25(2,29)30)4-3-5-19(23)27/h3-5,8-9,11-14,35H,6-7,10,31H2,1-2H3,(H,34,37)
InChIKeyKYYXLEBHCLQRCS-UHFFFAOYSA-N
XLogP5.42
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide (CID 159281474) is 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide is CC(NC(=O)C1(CC(=O)c2cncc(N)c2)CC1)c1ncc(Nc2c(F)cccc2C(C)(F)F)cc1F.
What is the InChIKey of 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide?
The InChIKey is KYYXLEBHCLQRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O2/c1-14(34-24(37)26(6-7-26)10-21(36)15-8-16(31)12-32-11-15)22-20(28)9-17(13-33-22)35-23-18(25(2,29)30)4-3-5-19(23)27/h3-5,8-9,11-14,35H,6-7,10,31H2,1-2H3,(H,34,37).
What are the key properties of 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide?
1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 515.51 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[1-[5-[2-(1,1-difluoroethyl)-6-fluoroanilino]-3-fluoro-2-pyridinyl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159281474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).