3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid

C28H31ClF3N5O3 — CID 66777296

IUPAC3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1nn(-c2ncc(C(F)(F)F)cc2Cl)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H31ClF3N5O3/c1-17-22(16-37(35-17)26-23(29)14-20(15-33-26)28(30,31)32)25(18-6-4-3-5-7-18)34-21-10-8-19(9-11-21)27(40)36(2)13-12-24(38)39/h8-11,14-16,18,25,34H,3-7,12-13H2,1-2H3,(H,38,39)
InChIKeyUCFALSJYDHIPTO-UHFFFAOYSA-N
MW578.04 g/mol
LogP6.53
Rot. Bonds9

About 3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66777296) has the molecular formula C28H31ClF3N5O3 and a molecular weight of 578.04 g/mol. Its IUPAC name is 3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID66777296
Molecular FormulaC28H31ClF3N5O3
Molecular Weight578.04 g/mol
Exact Mass577.21
IUPAC Name3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1nn(-c2ncc(C(F)(F)F)cc2Cl)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H31ClF3N5O3/c1-17-22(16-37(35-17)26-23(29)14-20(15-33-26)28(30,31)32)25(18-6-4-3-5-7-18)34-21-10-8-19(9-11-21)27(40)36(2)13-12-24(38)39/h8-11,14-16,18,25,34H,3-7,12-13H2,1-2H3,(H,38,39)
InChIKeyUCFALSJYDHIPTO-UHFFFAOYSA-N
XLogP6.53
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.04
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid (CID 66777296) is 3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid is Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is UCFALSJYDHIPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N5O3/c1-17-22(16-37(35-17)26-23(29)14-20(15-33-26)28(30,31)32)25(18-6-4-3-5-7-18)34-21-10-8-19(9-11-21)27(40)36(2)13-12-24(38)39/h8-11,14-16,18,25,34H,3-7,12-13H2,1-2H3,(H,38,39).
What are the key properties of 3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 578.04 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66777296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).