3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid

C29H31F9N6O2 — CID 24759434

IUPAC3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid
SMILESCCCN(CC1CC1)c1c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCC(=O)O)cn2)c(C(F)(F)F)nn1C
InChIInChI=1S/C29H31F9N6O2/c1-3-8-43(14-17-4-5-17)25-22(24(29(36,37)38)41-42(25)2)16-44(26-39-12-18(13-40-26)6-7-23(45)46)15-19-9-20(27(30,31)32)11-21(10-19)28(33,34)35/h9-13,17H,3-8,14-16H2,1-2H3,(H,45,46)
InChIKeyYCYVSARRNOGEOW-UHFFFAOYSA-N
MW666.59 g/mol
LogP7.12
Rot. Bonds13

About 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid (PubChem CID 24759434) has the molecular formula C29H31F9N6O2 and a molecular weight of 666.59 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid
PubChem CID24759434
Molecular FormulaC29H31F9N6O2
Molecular Weight666.59 g/mol
Exact Mass666.24
IUPAC Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid
SMILESCCCN(CC1CC1)c1c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCC(=O)O)cn2)c(C(F)(F)F)nn1C
InChIInChI=1S/C29H31F9N6O2/c1-3-8-43(14-17-4-5-17)25-22(24(29(36,37)38)41-42(25)2)16-44(26-39-12-18(13-40-26)6-7-23(45)46)15-19-9-20(27(30,31)32)11-21(10-19)28(33,34)35/h9-13,17H,3-8,14-16H2,1-2H3,(H,45,46)
InChIKeyYCYVSARRNOGEOW-UHFFFAOYSA-N
XLogP7.12
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid (CID 24759434) is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid is CCCN(CC1CC1)c1c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCC(=O)O)cn2)c(C(F)(F)F)nn1C.
What is the InChIKey of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid?
The InChIKey is YCYVSARRNOGEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F9N6O2/c1-3-8-43(14-17-4-5-17)25-22(24(29(36,37)38)41-42(25)2)16-44(26-39-12-18(13-40-26)6-7-23(45)46)15-19-9-20(27(30,31)32)11-21(10-19)28(33,34)35/h9-13,17H,3-8,14-16H2,1-2H3,(H,45,46).
What are the key properties of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid?
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid has a molecular weight of 666.59 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-[cyclopropylmethyl(propyl)amino]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 24759434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).