4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one

C19H18ClF2N5O2 — CID 90682305

IUPAC4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one
SMILESCn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4c(F)c(F)ccc34)CC2)c1Cl
InChIInChI=1S/C19H18ClF2N5O2/c1-26-18(20)12(9-23-26)19(29)27-6-4-10(5-7-27)24-14-8-15(28)25-17-11(14)2-3-13(21)16(17)22/h2-3,8-10H,4-7H2,1H3,(H2,24,25,28)
InChIKeyYMMZVLAXQJFYIK-UHFFFAOYSA-N
MW421.84 g/mol
LogP2.91
Rot. Bonds3

About 4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one

4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 90682305) has the molecular formula C19H18ClF2N5O2 and a molecular weight of 421.84 g/mol. Its IUPAC name is 4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one
PubChem CID90682305
Molecular FormulaC19H18ClF2N5O2
Molecular Weight421.84 g/mol
Exact Mass421.11
IUPAC Name4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one
SMILESCn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4c(F)c(F)ccc34)CC2)c1Cl
InChIInChI=1S/C19H18ClF2N5O2/c1-26-18(20)12(9-23-26)19(29)27-6-4-10(5-7-27)24-14-8-15(28)25-17-11(14)2-3-13(21)16(17)22/h2-3,8-10H,4-7H2,1H3,(H2,24,25,28)
InChIKeyYMMZVLAXQJFYIK-UHFFFAOYSA-N
XLogP2.91
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one (CID 90682305) is 4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one is Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4c(F)c(F)ccc34)CC2)c1Cl.
What is the InChIKey of 4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is YMMZVLAXQJFYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O2/c1-26-18(20)12(9-23-26)19(29)27-6-4-10(5-7-27)24-14-8-15(28)25-17-11(14)2-3-13(21)16(17)22/h2-3,8-10H,4-7H2,1H3,(H2,24,25,28).
What are the key properties of 4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one?
4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 421.84 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-chloro-1-methylpyrazole-4-carbonyl)piperidin-4-yl]amino]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 90682305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).