2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid

C33H35ClF3N11O5 — CID 169156896

IUPAC2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid
SMILESCn1c(-c2cn(-c3ccc(N)c(N)n3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN(CC(=O)O)CC3)CC2)c(Cl)c1
InChIInChI=1S/C33H35ClF3N11O5/c1-44-24(21-16-48(43-27(21)33(35,36)37)25-5-4-23(38)28(39)42-25)15-40-29(44)30(51)41-19-2-3-20(22(34)14-19)32(53)47-12-10-46(11-13-47)31(52)18-6-8-45(9-7-18)17-26(49)50/h2-5,14-16,18H,6-13,17,38H2,1H3,(H2,39,42)(H,41,51)(H,49,50)
InChIKeyNGUDNPDJMODXBR-UHFFFAOYSA-N
MW758.16 g/mol
LogP2.84
Rot. Bonds8

About 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid

2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid (PubChem CID 169156896) has the molecular formula C33H35ClF3N11O5 and a molecular weight of 758.16 g/mol. Its IUPAC name is 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid
PubChem CID169156896
Molecular FormulaC33H35ClF3N11O5
Molecular Weight758.16 g/mol
Exact Mass757.25
IUPAC Name2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid
SMILESCn1c(-c2cn(-c3ccc(N)c(N)n3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN(CC(=O)O)CC3)CC2)c(Cl)c1
InChIInChI=1S/C33H35ClF3N11O5/c1-44-24(21-16-48(43-27(21)33(35,36)37)25-5-4-23(38)28(39)42-25)15-40-29(44)30(51)41-19-2-3-20(22(34)14-19)32(53)47-12-10-46(11-13-47)31(52)18-6-8-45(9-7-18)17-26(49)50/h2-5,14-16,18H,6-13,17,38H2,1H3,(H2,39,42)(H,41,51)(H,49,50)
InChIKeyNGUDNPDJMODXBR-UHFFFAOYSA-N
XLogP2.84
TPSA210.83 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.16
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid (CID 169156896) is 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid is Cn1c(-c2cn(-c3ccc(N)c(N)n3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCN(CC(=O)O)CC3)CC2)c(Cl)c1.
What is the InChIKey of 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid?
The InChIKey is NGUDNPDJMODXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF3N11O5/c1-44-24(21-16-48(43-27(21)33(35,36)37)25-5-4-23(38)28(39)42-25)15-40-29(44)30(51)41-19-2-3-20(22(34)14-19)32(53)47-12-10-46(11-13-47)31(52)18-6-8-45(9-7-18)17-26(49)50/h2-5,14-16,18H,6-13,17,38H2,1H3,(H2,39,42)(H,41,51)(H,49,50).
What are the key properties of 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid?
2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid has a molecular weight of 758.16 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 169156896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).