tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate

C23H21ClF4N6O4 — CID 140703582

About tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate

tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (PubChem CID 140703582) has the molecular formula C23H21ClF4N6O4 and a molecular weight of 556.90 g/mol. Its IUPAC name is tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
• PubChem CID: 140703582
• Molecular Formula: C23H21ClF4N6O4
• Molecular Weight: 556.90 g/mol
• Exact Mass: 556.12
• IUPAC Name: tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C23H21ClF4N6O4/c1-21(2,3)38-20(36)33-19-34-22(4,8-14(37-19)23(26,27)28)17-13(25)5-6-15(31-17)32-18(35)16-12(24)7-11(9-29)10-30-16/h5-7,10,14H,8H2,1-4H3,(H,31,32,35)(H,33,34,36)/t14-,22-/m0/s1
• InChIKey: RCQDSQLWKAERDN-FPTDNZKUSA-N
• XLogP: 4.84
• TPSA: 138.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.90
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (CID 140703582) is tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@](C)(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C[C@@H](C(F)(F)F)O1.

What is the InChIKey of tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

The InChIKey is RCQDSQLWKAERDN-FPTDNZKUSA-N. The full InChI is InChI=1S/C23H21ClF4N6O4/c1-21(2,3)38-20(36)33-19-34-22(4,8-14(37-19)23(26,27)28)17-13(25)5-6-15(31-17)32-18(35)16-12(24)7-11(9-29)10-30-16/h5-7,10,14H,8H2,1-4H3,(H,31,32,35)(H,33,34,36)/t14-,22-/m0/s1.

What are the key properties of tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate has a molecular weight of 556.90 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 140703582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).