[2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid

C15H17F2N7O3S — CID 178147025

IUPAC[2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
SMILESCN(C(=O)Nc1ncc(F)s1)C1CN(c2nccc(NC(=O)O)n2)CCC1F
InChIInChI=1S/C15H17F2N7O3S/c1-23(14(25)22-13-19-6-10(17)28-13)9-7-24(5-3-8(9)16)12-18-4-2-11(20-12)21-15(26)27/h2,4,6,8-9H,3,5,7H2,1H3,(H,26,27)(H,18,20,21)(H,19,22,25)
InChIKeyIMTFLNIZFRHTMC-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.24
Rot. Bonds4

About [2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid

[2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid (PubChem CID 178147025) has the molecular formula C15H17F2N7O3S and a molecular weight of 413.41 g/mol. Its IUPAC name is [2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
PubChem CID178147025
Molecular FormulaC15H17F2N7O3S
Molecular Weight413.41 g/mol
Exact Mass413.11
IUPAC Name[2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid
SMILESCN(C(=O)Nc1ncc(F)s1)C1CN(c2nccc(NC(=O)O)n2)CCC1F
InChIInChI=1S/C15H17F2N7O3S/c1-23(14(25)22-13-19-6-10(17)28-13)9-7-24(5-3-8(9)16)12-18-4-2-11(20-12)21-15(26)27/h2,4,6,8-9H,3,5,7H2,1H3,(H,26,27)(H,18,20,21)(H,19,22,25)
InChIKeyIMTFLNIZFRHTMC-UHFFFAOYSA-N
XLogP2.24
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
The IUPAC name of [2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid (CID 178147025) is [2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for [2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for [2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid is CN(C(=O)Nc1ncc(F)s1)C1CN(c2nccc(NC(=O)O)n2)CCC1F.
What is the InChIKey of [2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
The InChIKey is IMTFLNIZFRHTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N7O3S/c1-23(14(25)22-13-19-6-10(17)28-13)9-7-24(5-3-8(9)16)12-18-4-2-11(20-12)21-15(26)27/h2,4,6,8-9H,3,5,7H2,1H3,(H,26,27)(H,18,20,21)(H,19,22,25).
What are the key properties of [2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid?
[2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid has a molecular weight of 413.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-fluoro-3-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 178147025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).