6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

C18H16F5N9O3 — CID 170742465

IUPAC6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)N(C)c1cnc(C(F)(F)F)cc1OC(F)F)c1ncnn1-c1cc(C(N)=O)ncn1
InChIInChI=1S/C18H16F5N9O3/c1-8(15-28-7-29-32(15)13-3-9(14(24)33)26-6-27-13)30-17(34)31(2)10-5-25-12(18(21,22)23)4-11(10)35-16(19)20/h3-8,16H,1-2H3,(H2,24,33)(H,30,34)/t8-/m0/s1
InChIKeyDWRHLVHRUXZIII-QMMMGPOBSA-N
MW501.38 g/mol
LogP2.08
Rot. Bonds7

About 6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (PubChem CID 170742465) has the molecular formula C18H16F5N9O3 and a molecular weight of 501.38 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
PubChem CID170742465
Molecular FormulaC18H16F5N9O3
Molecular Weight501.38 g/mol
Exact Mass501.13
IUPAC Name6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)N(C)c1cnc(C(F)(F)F)cc1OC(F)F)c1ncnn1-c1cc(C(N)=O)ncn1
InChIInChI=1S/C18H16F5N9O3/c1-8(15-28-7-29-32(15)13-3-9(14(24)33)26-6-27-13)30-17(34)31(2)10-5-25-12(18(21,22)23)4-11(10)35-16(19)20/h3-8,16H,1-2H3,(H2,24,33)(H,30,34)/t8-/m0/s1
InChIKeyDWRHLVHRUXZIII-QMMMGPOBSA-N
XLogP2.08
TPSA154.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838862
6-[5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 169318275
6-[5-[(1S)-1-[(3-iodobenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838824
N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-1,2,4-triazol-3-yl]ethyl]-4,4-dimethyl-2-oxo-6-(trifluoromethyl)-1H-3,1-benzoxazine-8-carboxamide
CID 178027965
6-[5-[(1S)-1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methoxypyrimidine-4-carboxamide
CID 170633154
methyl 6-[5-[1-[[6-chloro-8-(trifluoromethyl)quinazolin-4-yl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxylate
CID 174298372
6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838733
N-[1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide
CID 166878645
N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 172562978
N-[(1S)-1-[2-(3,5-difluoro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-methoxy-5-(trifluoromethyl)benzamide;sulfane
CID 163648730
4-(5-propan-2-yl-1,2,4-triazol-1-yl)-6-prop-1-en-2-ylpyrimidine
CID 178027940
N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide
CID 178028191

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (CID 170742465) is 6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is C[C@H](NC(=O)N(C)c1cnc(C(F)(F)F)cc1OC(F)F)c1ncnn1-c1cc(C(N)=O)ncn1.
What is the InChIKey of 6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The InChIKey is DWRHLVHRUXZIII-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H16F5N9O3/c1-8(15-28-7-29-32(15)13-3-9(14(24)33)26-6-27-13)30-17(34)31(2)10-5-25-12(18(21,22)23)4-11(10)35-16(19)20/h3-8,16H,1-2H3,(H2,24,33)(H,30,34)/t8-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide has a molecular weight of 501.38 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[[[4-(difluoromethoxy)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 170742465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).