N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane

C19H26F3N5OS — CID 158020861

IUPACN-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane
SMILESCC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)[nH]n1.S
InChIInChI=1S/C19H24F3N5O.H2S/c1-11-6-15(8-17(23-11)19(20,21)22)7-14-4-5-27(10-14)12(2)16-9-18(26-25-16)24-13(3)28;/h6,8-9,12,14H,4-5,7,10H2,1-3H3,(H2,24,25,26,28);1H2/t12?,14-;/m1./s1
InChIKeyFGAVSADFEJNVBP-QQVJCTLCSA-N
MW429.51 g/mol
LogP3.83
Rot. Bonds5

About N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane

N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane (PubChem CID 158020861) has the molecular formula C19H26F3N5OS and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane.

Molecular Properties

Compound NameN-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane
PubChem CID158020861
Molecular FormulaC19H26F3N5OS
Molecular Weight429.51 g/mol
Exact Mass429.18
IUPAC NameN-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane
SMILESCC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)[nH]n1.S
InChIInChI=1S/C19H24F3N5O.H2S/c1-11-6-15(8-17(23-11)19(20,21)22)7-14-4-5-27(10-14)12(2)16-9-18(26-25-16)24-13(3)28;/h6,8-9,12,14H,4-5,7,10H2,1-3H3,(H2,24,25,26,28);1H2/t12?,14-;/m1./s1
InChIKeyFGAVSADFEJNVBP-QQVJCTLCSA-N
XLogP3.83
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 67456266
CID 67456266
CID 68317327
CID 68317327
CID 91899632
CID 91899632
CID 124111005
CID 124111005
CID 53195930
CID 53195930
CID 75358519
CID 75358519
CID 75358540
CID 75358540
CID 91887863
CID 91887863
CID 91904872
CID 91904872
CID 53195932
CID 53195932
CID 53195933
CID 53195933
CID 53195935
CID 53195935

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane?
The IUPAC name of N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane (CID 158020861) is N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane.
What is the SMILES notation for N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane?
The canonical SMILES for N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane is CC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)[nH]n1.S.
What is the InChIKey of N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane?
The InChIKey is FGAVSADFEJNVBP-QQVJCTLCSA-N. The full InChI is InChI=1S/C19H24F3N5O.H2S/c1-11-6-15(8-17(23-11)19(20,21)22)7-14-4-5-27(10-14)12(2)16-9-18(26-25-16)24-13(3)28;/h6,8-9,12,14H,4-5,7,10H2,1-3H3,(H2,24,25,26,28);1H2/t12?,14-;/m1./s1.
What are the key properties of N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane?
N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane has a molecular weight of 429.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]-1H-pyrazol-3-yl]acetamide;sulfane is sourced from PubChem (CID 158020861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).