6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid

C31H29ClF3N5O4 — CID 174694065

IUPAC6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CCN(c2ccc(Nc3c(C(=O)O)cnc4cnc(-c5ccc(Cl)nc5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H29ClF3N5O4/c1-30(2,3)44-29(43)17-8-10-40(11-9-17)25-6-5-19(12-22(25)31(33,34)35)39-27-20-13-23(18-4-7-26(32)38-14-18)37-16-24(20)36-15-21(27)28(41)42/h4-7,12-17H,8-11H2,1-3H3,(H,36,39)(H,41,42)
InChIKeyJNDLPAUCSBXEHQ-UHFFFAOYSA-N
MW628.05 g/mol
LogP7.36
Rot. Bonds6

About 6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid

6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid (PubChem CID 174694065) has the molecular formula C31H29ClF3N5O4 and a molecular weight of 628.05 g/mol. Its IUPAC name is 6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid
PubChem CID174694065
Molecular FormulaC31H29ClF3N5O4
Molecular Weight628.05 g/mol
Exact Mass627.19
IUPAC Name6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CCN(c2ccc(Nc3c(C(=O)O)cnc4cnc(-c5ccc(Cl)nc5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H29ClF3N5O4/c1-30(2,3)44-29(43)17-8-10-40(11-9-17)25-6-5-19(12-22(25)31(33,34)35)39-27-20-13-23(18-4-7-26(32)38-14-18)37-16-24(20)36-15-21(27)28(41)42/h4-7,12-17H,8-11H2,1-3H3,(H,36,39)(H,41,42)
InChIKeyJNDLPAUCSBXEHQ-UHFFFAOYSA-N
XLogP7.36
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.05
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid (CID 174694065) is 6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid is CC(C)(C)OC(=O)C1CCN(c2ccc(Nc3c(C(=O)O)cnc4cnc(-c5ccc(Cl)nc5)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid?
The InChIKey is JNDLPAUCSBXEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N5O4/c1-30(2,3)44-29(43)17-8-10-40(11-9-17)25-6-5-19(12-22(25)31(33,34)35)39-27-20-13-23(18-4-7-26(32)38-14-18)37-16-24(20)36-15-21(27)28(41)42/h4-7,12-17H,8-11H2,1-3H3,(H,36,39)(H,41,42).
What are the key properties of 6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid?
6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid has a molecular weight of 628.05 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-pyridinyl)-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]-1,7-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 174694065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).