3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid

C29H29F3N4O4 — CID 67528250

IUPAC3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid
SMILESCc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C29H29F3N4O4/c1-18(2)23-16-34-36(24-9-4-5-10-26(24)40-29(30,31)32)25(23)17-39-27-12-11-22(19(3)35-27)15-33-14-20-7-6-8-21(13-20)28(37)38/h4-13,16,18,33H,14-15,17H2,1-3H3,(H,37,38)
InChIKeyMFMUBQRPCKPWKT-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.16
Rot. Bonds11

About 3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid

3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid (PubChem CID 67528250) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid
PubChem CID67528250
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Name3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid
SMILESCc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C29H29F3N4O4/c1-18(2)23-16-34-36(24-9-4-5-10-26(24)40-29(30,31)32)25(23)17-39-27-12-11-22(19(3)35-27)15-33-14-20-7-6-8-21(13-20)28(37)38/h4-13,16,18,33H,14-15,17H2,1-3H3,(H,37,38)
InChIKeyMFMUBQRPCKPWKT-UHFFFAOYSA-N
XLogP6.16
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid (CID 67528250) is 3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid is Cc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid?
The InChIKey is MFMUBQRPCKPWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-18(2)23-16-34-36(24-9-4-5-10-26(24)40-29(30,31)32)25(23)17-39-27-12-11-22(19(3)35-27)15-33-14-20-7-6-8-21(13-20)28(37)38/h4-13,16,18,33H,14-15,17H2,1-3H3,(H,37,38).
What are the key properties of 3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid?
3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid has a molecular weight of 554.57 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methyl-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 67528250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).