[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C20H17F4N7O3 — CID 162377718

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@@H]3CC3(F)F)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C20H17F4N7O3/c1-9(12-5-10(21)7-26-16(12)22)34-19(33)28-17-15(29-30-31(17)2)14-4-3-11(8-25-14)27-18(32)13-6-20(13,23)24/h3-5,7-9,13H,6H2,1-2H3,(H,27,32)(H,28,33)/t9-,13+/m1/s1
InChIKeyVDBWWJXXVZUBRB-RNCFNFMXSA-N
MW479.39 g/mol
LogP3.45
Rot. Bonds6

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377718) has the molecular formula C20H17F4N7O3 and a molecular weight of 479.39 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377718
Molecular FormulaC20H17F4N7O3
Molecular Weight479.39 g/mol
Exact Mass479.13
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@@H]3CC3(F)F)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C20H17F4N7O3/c1-9(12-5-10(21)7-26-16(12)22)34-19(33)28-17-15(29-30-31(17)2)14-4-3-11(8-25-14)27-18(32)13-6-20(13,23)24/h3-5,7-9,13H,6H2,1-2H3,(H,27,32)(H,28,33)/t9-,13+/m1/s1
InChIKeyVDBWWJXXVZUBRB-RNCFNFMXSA-N
XLogP3.45
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377718) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@@H]3CC3(F)F)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is VDBWWJXXVZUBRB-RNCFNFMXSA-N. The full InChI is InChI=1S/C20H17F4N7O3/c1-9(12-5-10(21)7-26-16(12)22)34-19(33)28-17-15(29-30-31(17)2)14-4-3-11(8-25-14)27-18(32)13-6-20(13,23)24/h3-5,7-9,13H,6H2,1-2H3,(H,27,32)(H,28,33)/t9-,13+/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 479.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[[(1S)-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).