N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide

C19H17F3N6O2 — CID 126755015

IUPACN-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2cc(F)c(F)c([C@@](CF)(NC(N)=O)[C@H]3C[C@H]3N)c2)nc1
InChIInChI=1S/C19H17F3N6O2/c20-8-19(28-18(25)30,11-5-14(11)24)12-3-10(4-13(21)16(12)22)27-17(29)15-2-1-9(6-23)7-26-15/h1-4,7,11,14H,5,8,24H2,(H,27,29)(H3,25,28,30)/t11-,14+,19-/m0/s1
InChIKeyPCDIIUHMLVSZFM-SZEPBZDZSA-N
MW418.38 g/mol
LogP1.66
Rot. Bonds6

About N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 126755015) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID126755015
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC NameN-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESN#Cc1ccc(C(=O)Nc2cc(F)c(F)c([C@@](CF)(NC(N)=O)[C@H]3C[C@H]3N)c2)nc1
InChIInChI=1S/C19H17F3N6O2/c20-8-19(28-18(25)30,11-5-14(11)24)12-3-10(4-13(21)16(12)22)27-17(29)15-2-1-9(6-23)7-26-15/h1-4,7,11,14H,5,8,24H2,(H,27,29)(H3,25,28,30)/t11-,14+,19-/m0/s1
InChIKeyPCDIIUHMLVSZFM-SZEPBZDZSA-N
XLogP1.66
TPSA146.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126755239
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126755115
5-cyano-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 63716731
N-[3-[(1R)-1-(carbamoylamino)-2-fluoro-1-[(1S,2R)-2-hydroxycyclopropyl]oxyethyl]-4,5-difluorophenyl]-5-ethenoxypyridine-2-carboxamide
CID 163890462
N-(3-bromo-4-fluorophenyl)-5-cyanopyridine-2-carboxamide
CID 113245238
N-(4-chlorophenyl)-5-cyanopyridine-2-carboxamide
CID 63716705
N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-5-cyanopyridine-2-carboxamide
CID 123752170
N-(4-carbamoylphenyl)-5-cyanopyridine-2-carboxamide
CID 63718017
N-(2-amino-4-fluorophenyl)-5-cyanopyridine-2-carboxamide
CID 55230967
N-[3-[(4S,5S)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 66559097
5-cyano-N-(3,5-dimethoxyphenyl)pyridine-2-carboxamide
CID 63716894
N-(3-aminophenyl)-5-cyanopyridine-2-carboxamide
CID 63725037

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide (CID 126755015) is N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)Nc2cc(F)c(F)c([C@@](CF)(NC(N)=O)[C@H]3C[C@H]3N)c2)nc1.
What is the InChIKey of N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is PCDIIUHMLVSZFM-SZEPBZDZSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c20-8-19(28-18(25)30,11-5-14(11)24)12-3-10(4-13(21)16(12)22)27-17(29)15-2-1-9(6-23)7-26-15/h1-4,7,11,14H,5,8,24H2,(H,27,29)(H3,25,28,30)/t11-,14+,19-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2-fluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 126755015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).