N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide

C20H20F5N5O3 — CID 126755292

IUPACN-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
SMILESCc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@](NC(N)=O)(C(F)F)[C@H]2C[C@H]2N)c1
InChIInChI=1S/C20H20F5N5O3/c1-8-4-10(33-18(24)25)7-28-15(8)16(31)29-9-2-3-13(21)11(5-9)20(17(22)23,30-19(27)32)12-6-14(12)26/h2-5,7,12,14,17-18H,6,26H2,1H3,(H,29,31)(H3,27,30,32)/t12-,14+,20+/m0/s1
InChIKeyZATUWFULMOCPNG-KBARZSOFSA-N
MW473.40 g/mol
LogP2.86
Rot. Bonds8

About N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide

N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide (PubChem CID 126755292) has the molecular formula C20H20F5N5O3 and a molecular weight of 473.40 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
PubChem CID126755292
Molecular FormulaC20H20F5N5O3
Molecular Weight473.40 g/mol
Exact Mass473.15
IUPAC NameN-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
SMILESCc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@](NC(N)=O)(C(F)F)[C@H]2C[C@H]2N)c1
InChIInChI=1S/C20H20F5N5O3/c1-8-4-10(33-18(24)25)7-28-15(8)16(31)29-9-2-3-13(21)11(5-9)20(17(22)23,30-19(27)32)12-6-14(12)26/h2-5,7,12,14,17-18H,6,26H2,1H3,(H,29,31)(H3,27,30,32)/t12-,14+,20+/m0/s1
InChIKeyZATUWFULMOCPNG-KBARZSOFSA-N
XLogP2.86
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate
CID 139564364
N-[3-(9-amino-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl)-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 140638445
N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126755239
5-chloro-N-[3-[(2R)-4,4-diamino-2-(carbamoylamino)-1,1-difluorobutan-2-yl]-4-fluorophenyl]-3-methylpyrazine-2-carboxamide
CID 126755191
N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126488010
[(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate
CID 126488585
N-[3-[(1S,5R,6S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide
CID 90412645
N-[3-[(1S,5S,6S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide
CID 90412647
N-[3-[(1R,5S)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-2-ynoxy-3-methylpyridine-2-carboxamide
CID 163966927
N-[2-[(4aR,6R,8aR)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126715588
N-[2-[(4aS,8aS)-2-amino-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]oxazin-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126735384
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 123334123

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide (CID 126755292) is N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide is Cc1cc(OC(F)F)cnc1C(=O)Nc1ccc(F)c([C@](NC(N)=O)(C(F)F)[C@H]2C[C@H]2N)c1.
What is the InChIKey of N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?
The InChIKey is ZATUWFULMOCPNG-KBARZSOFSA-N. The full InChI is InChI=1S/C20H20F5N5O3/c1-8-4-10(33-18(24)25)7-28-15(8)16(31)29-9-2-3-13(21)11(5-9)20(17(22)23,30-19(27)32)12-6-14(12)26/h2-5,7,12,14,17-18H,6,26H2,1H3,(H,29,31)(H3,27,30,32)/t12-,14+,20+/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?
N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide has a molecular weight of 473.40 g/mol, XLogP of 2.86, 8 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)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 126755292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).