6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

C21H19F4N7O4 — CID 166838733

IUPAC6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(OC(F)F)cc(OC(F)F)c1)c1nc(C2CC2)nn1-c1cc(C(N)=O)ncn1
InChIInChI=1S/C21H19F4N7O4/c1-9(29-19(34)11-4-12(35-20(22)23)6-13(5-11)36-21(24)25)18-30-17(10-2-3-10)31-32(18)15-7-14(16(26)33)27-8-28-15/h4-10,20-21H,2-3H2,1H3,(H2,26,33)(H,29,34)/t9-/m0/s1
InChIKeyPGVIBRFMVHIDCM-VIFPVBQESA-N
MW509.42 g/mol
LogP2.73
Rot. Bonds10

About 6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (PubChem CID 166838733) has the molecular formula C21H19F4N7O4 and a molecular weight of 509.42 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
PubChem CID166838733
Molecular FormulaC21H19F4N7O4
Molecular Weight509.42 g/mol
Exact Mass509.14
IUPAC Name6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(OC(F)F)cc(OC(F)F)c1)c1nc(C2CC2)nn1-c1cc(C(N)=O)ncn1
InChIInChI=1S/C21H19F4N7O4/c1-9(29-19(34)11-4-12(35-20(22)23)6-13(5-11)36-21(24)25)18-30-17(10-2-3-10)31-32(18)15-7-14(16(26)33)27-8-28-15/h4-10,20-21H,2-3H2,1H3,(H2,26,33)(H,29,34)/t9-/m0/s1
InChIKeyPGVIBRFMVHIDCM-VIFPVBQESA-N
XLogP2.73
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (CID 166838733) is 6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is C[C@H](NC(=O)c1cc(OC(F)F)cc(OC(F)F)c1)c1nc(C2CC2)nn1-c1cc(C(N)=O)ncn1.
What is the InChIKey of 6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The InChIKey is PGVIBRFMVHIDCM-VIFPVBQESA-N. The full InChI is InChI=1S/C21H19F4N7O4/c1-9(29-19(34)11-4-12(35-20(22)23)6-13(5-11)36-21(24)25)18-30-17(10-2-3-10)31-32(18)15-7-14(16(26)33)27-8-28-15/h4-10,20-21H,2-3H2,1H3,(H2,26,33)(H,29,34)/t9-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide has a molecular weight of 509.42 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166838733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).