N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C20H20F3N7O4 — CID 52913988

IUPACN-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nn(C[C@@H]2CCOC2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C20H20F3N7O4/c21-20(22,23)10-26-15-5-12(1-3-25-15)19-28-14(9-34-19)18(32)27-13-7-30(29-16(13)17(24)31)6-11-2-4-33-8-11/h1,3,5,7,9,11H,2,4,6,8,10H2,(H2,24,31)(H,25,26)(H,27,32)/t11-/m0/s1
InChIKeyRRUXNZFOUOZAFU-NSHDSACASA-N
MW479.42 g/mol
LogP2.30
Rot. Bonds8

About N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 52913988) has the molecular formula C20H20F3N7O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
PubChem CID52913988
Molecular FormulaC20H20F3N7O4
Molecular Weight479.42 g/mol
Exact Mass479.15
IUPAC NameN-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1nn(C[C@@H]2CCOC2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C20H20F3N7O4/c21-20(22,23)10-26-15-5-12(1-3-25-15)19-28-14(9-34-19)18(32)27-13-7-30(29-16(13)17(24)31)6-11-2-4-33-8-11/h1,3,5,7,9,11H,2,4,6,8,10H2,(H2,24,31)(H,25,26)(H,27,32)/t11-/m0/s1
InChIKeyRRUXNZFOUOZAFU-NSHDSACASA-N
XLogP2.30
TPSA150.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 52913988) is N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is NC(=O)c1nn(C[C@@H]2CCOC2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.
What is the InChIKey of N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
The InChIKey is RRUXNZFOUOZAFU-NSHDSACASA-N. The full InChI is InChI=1S/C20H20F3N7O4/c21-20(22,23)10-26-15-5-12(1-3-25-15)19-28-14(9-34-19)18(32)27-13-7-30(29-16(13)17(24)31)6-11-2-4-33-8-11/h1,3,5,7,9,11H,2,4,6,8,10H2,(H2,24,31)(H,25,26)(H,27,32)/t11-/m0/s1.
What are the key properties of N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?
N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 479.42 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 52913988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).