N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C24H23F4N9O2 — CID 139301859

IUPACN-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2cnnn2)c(CNC(=O)c2cn(Cc3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c1F
InChIInChI=1S/C24H23F4N9O2/c1-39-19-6-5-18(37-14-31-33-34-37)16(21(19)25)11-30-23(38)17-13-36(32-22(17)24(26,27)28)12-15-4-7-20(29-10-15)35-8-2-3-9-35/h4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H,30,38)
InChIKeySHZUCTHKVWMOJI-UHFFFAOYSA-N
MW545.50 g/mol
LogP3.00
Rot. Bonds8

About N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 139301859) has the molecular formula C24H23F4N9O2 and a molecular weight of 545.50 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID139301859
Molecular FormulaC24H23F4N9O2
Molecular Weight545.50 g/mol
Exact Mass545.19
IUPAC NameN-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-n2cnnn2)c(CNC(=O)c2cn(Cc3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c1F
InChIInChI=1S/C24H23F4N9O2/c1-39-19-6-5-18(37-14-31-33-34-37)16(21(19)25)11-30-23(38)17-13-36(32-22(17)24(26,27)28)12-15-4-7-20(29-10-15)35-8-2-3-9-35/h4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H,30,38)
InChIKeySHZUCTHKVWMOJI-UHFFFAOYSA-N
XLogP3.00
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 139301859) is N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(-n2cnnn2)c(CNC(=O)c2cn(Cc3ccc(N4CCCC4)nc3)nc2C(F)(F)F)c1F.
What is the InChIKey of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SHZUCTHKVWMOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N9O2/c1-39-19-6-5-18(37-14-31-33-34-37)16(21(19)25)11-30-23(38)17-13-36(32-22(17)24(26,27)28)12-15-4-7-20(29-10-15)35-8-2-3-9-35/h4-7,10,13-14H,2-3,8-9,11-12H2,1H3,(H,30,38).
What are the key properties of N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 545.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-methoxy-6-(tetrazol-1-yl)phenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 139301859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).