3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C34H31F3N6O5S — CID 135326661

IUPAC3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1ccc2c(NS(=O)(=O)Cc3ccc(C(F)F)cc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
InChIInChI=1S/C34H31F3N6O5S/c1-20-6-11-24-25(12-13-27(35)29(24)42-49(46,47)19-21-7-9-22(10-8-21)31(36)37)30(20)48-32-26(5-2-15-38-32)28-14-16-39-33(41-28)40-23-4-3-17-43(18-23)34(44)45/h2,5-16,23,31,42H,3-4,17-19H2,1H3,(H,44,45)(H,39,40,41)
InChIKeyVWCCHMYYDMSAEI-UHFFFAOYSA-N
MW692.72 g/mol
LogP7.37
Rot. Bonds10

About 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135326661) has the molecular formula C34H31F3N6O5S and a molecular weight of 692.72 g/mol. Its IUPAC name is 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID135326661
Molecular FormulaC34H31F3N6O5S
Molecular Weight692.72 g/mol
Exact Mass692.20
IUPAC Name3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESCc1ccc2c(NS(=O)(=O)Cc3ccc(C(F)F)cc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
InChIInChI=1S/C34H31F3N6O5S/c1-20-6-11-24-25(12-13-27(35)29(24)42-49(46,47)19-21-7-9-22(10-8-21)31(36)37)30(20)48-32-26(5-2-15-38-32)28-14-16-39-33(41-28)40-23-4-3-17-43(18-23)34(44)45/h2,5-16,23,31,42H,3-4,17-19H2,1H3,(H,44,45)(H,39,40,41)
InChIKeyVWCCHMYYDMSAEI-UHFFFAOYSA-N
XLogP7.37
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135326661) is 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NS(=O)(=O)Cc3ccc(C(F)F)cc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.
What is the InChIKey of 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is VWCCHMYYDMSAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N6O5S/c1-20-6-11-24-25(12-13-27(35)29(24)42-49(46,47)19-21-7-9-22(10-8-21)31(36)37)30(20)48-32-26(5-2-15-38-32)28-14-16-39-33(41-28)40-23-4-3-17-43(18-23)34(44)45/h2,5-16,23,31,42H,3-4,17-19H2,1H3,(H,44,45)(H,39,40,41).
What are the key properties of 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 692.72 g/mol, XLogP of 7.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[5-[[4-(difluoromethyl)phenyl]methylsulfonylamino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135326661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).