[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate

C23H22F2N8O4 — CID 166509790

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
SMILESCOC1(C#N)CC(C(=O)Nc2cnc(-c3cnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)C1
InChIInChI=1S/C23H22F2N8O4/c1-12(16-4-14(24)7-27-18(16)25)37-22(35)32-20-17(10-30-33(20)2)19-28-8-15(9-29-19)31-21(34)13-5-23(6-13,11-26)36-3/h4,7-10,12-13H,5-6H2,1-3H3,(H,31,34)(H,32,35)/t12-,13?,23?/m1/s1
InChIKeySJQWCRFAMHCRAH-SGCYVFFISA-N
MW512.48 g/mol
LogP3.12
Rot. Bonds7

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate (PubChem CID 166509790) has the molecular formula C23H22F2N8O4 and a molecular weight of 512.48 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
PubChem CID166509790
Molecular FormulaC23H22F2N8O4
Molecular Weight512.48 g/mol
Exact Mass512.17
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
SMILESCOC1(C#N)CC(C(=O)Nc2cnc(-c3cnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)C1
InChIInChI=1S/C23H22F2N8O4/c1-12(16-4-14(24)7-27-18(16)25)37-22(35)32-20-17(10-30-33(20)2)19-28-8-15(9-29-19)31-21(34)13-5-23(6-13,11-26)36-3/h4,7-10,12-13H,5-6H2,1-3H3,(H,31,34)(H,32,35)/t12-,13?,23?/m1/s1
InChIKeySJQWCRFAMHCRAH-SGCYVFFISA-N
XLogP3.12
TPSA156.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate (CID 166509790) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate is COC1(C#N)CC(C(=O)Nc2cnc(-c3cnn(C)c3NC(=O)O[C@H](C)c3cc(F)cnc3F)nc2)C1.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
The InChIKey is SJQWCRFAMHCRAH-SGCYVFFISA-N. The full InChI is InChI=1S/C23H22F2N8O4/c1-12(16-4-14(24)7-27-18(16)25)37-22(35)32-20-17(10-30-33(20)2)19-28-8-15(9-29-19)31-21(34)13-5-23(6-13,11-26)36-3/h4,7-10,12-13H,5-6H2,1-3H3,(H,31,34)(H,32,35)/t12-,13?,23?/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate has a molecular weight of 512.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-3-methoxycyclobutanecarbonyl)amino]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 166509790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).