(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C19H19F5N4O3 — CID 170959238

IUPAC(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cnc(N)nc3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C19H19F5N4O3/c1-8-12(10-4-5-11(20)13(21)14(10)30-3)15(31-18(8,2)19(22,23)24)16(29)28-9-6-26-17(25)27-7-9/h4-8,12,15H,1-3H3,(H,28,29)(H2,25,26,27)/t8-,12-,15+,18+/m0/s1
InChIKeyHCUNHXJVNVZVDS-VSVZXFICSA-N
MW446.38 g/mol
LogP3.42
Rot. Bonds4

About (2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 170959238) has the molecular formula C19H19F5N4O3 and a molecular weight of 446.38 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID170959238
Molecular FormulaC19H19F5N4O3
Molecular Weight446.38 g/mol
Exact Mass446.14
IUPAC Name(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cnc(N)nc3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C19H19F5N4O3/c1-8-12(10-4-5-11(20)13(21)14(10)30-3)15(31-18(8,2)19(22,23)24)16(29)28-9-6-26-17(25)27-7-9/h4-8,12,15H,1-3H3,(H,28,29)(H2,25,26,27)/t8-,12-,15+,18+/m0/s1
InChIKeyHCUNHXJVNVZVDS-VSVZXFICSA-N
XLogP3.42
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167212379
(2R,3S,4S,5R)-N-(6-bromo-3-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211949
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(1S)-1,2-dihydroxyethyl]pyrimidin-5-yl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166583806
(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 176882162
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(methylsulfonimidoyl)-3-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160764
4-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
CID 169047134
4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
CID 169047035
(2S,3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170407687
3-deuterio-4-[[(2S,3R,4S,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047154
6-bromo-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 176860480
4-[[(2R,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-methylpyridine-2-carboxamide
CID 169046652
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[6-(N,S-dimethylsulfonimidoyl)-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160880

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 170959238) is (2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cnc(N)nc3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is HCUNHXJVNVZVDS-VSVZXFICSA-N. The full InChI is InChI=1S/C19H19F5N4O3/c1-8-12(10-4-5-11(20)13(21)14(10)30-3)15(31-18(8,2)19(22,23)24)16(29)28-9-6-26-17(25)27-7-9/h4-8,12,15H,1-3H3,(H,28,29)(H2,25,26,27)/t8-,12-,15+,18+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 446.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-N-(2-aminopyrimidin-5-yl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 170959238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).