6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea

C29H47F2N5O4S — CID 160811468

IUPAC6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea
SMILESCCCCCCCCCNC1(CNC(N)=O)CCSCC1.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C16H33N3OS.C13H14F2N2O3/c1-2-3-4-5-6-7-8-11-19-16(14-18-15(17)20)9-12-21-13-10-16;14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8/h19H,2-14H2,1H3,(H3,17,18,20);3-4,8H,1-2,5-7H2,(H,18,19)
InChIKeySEIUEDXPHWWBKG-UHFFFAOYSA-N
MW599.79 g/mol
LogP5.28
Rot. Bonds16

About 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea (PubChem CID 160811468) has the molecular formula C29H47F2N5O4S and a molecular weight of 599.79 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea
PubChem CID160811468
Molecular FormulaC29H47F2N5O4S
Molecular Weight599.79 g/mol
Exact Mass599.33
IUPAC Name6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea
SMILESCCCCCCCCCNC1(CNC(N)=O)CCSCC1.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIInChI=1S/C16H33N3OS.C13H14F2N2O3/c1-2-3-4-5-6-7-8-11-19-16(14-18-15(17)20)9-12-21-13-10-16;14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8/h19H,2-14H2,1H3,(H3,17,18,20);3-4,8H,1-2,5-7H2,(H,18,19)
InChIKeySEIUEDXPHWWBKG-UHFFFAOYSA-N
XLogP5.28
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea?
The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea (CID 160811468) is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea.
What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea?
The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea is CCCCCCCCCNC1(CNC(N)=O)CCSCC1.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1.
What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea?
The InChIKey is SEIUEDXPHWWBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3OS.C13H14F2N2O3/c1-2-3-4-5-6-7-8-11-19-16(14-18-15(17)20)9-12-21-13-10-16;14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8/h19H,2-14H2,1H3,(H3,17,18,20);3-4,8H,1-2,5-7H2,(H,18,19).
What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea?
6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea has a molecular weight of 599.79 g/mol, XLogP of 5.28, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;[4-(nonylamino)thian-4-yl]methylurea is sourced from PubChem (CID 160811468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).