N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide

C19H17ClFN5O2 — CID 118954124

IUPACN-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESC[C@H](Nc1nccc(NC(=O)C2CC2)n1)c1cc2cc(Cl)cc(F)c2[nH]c1=O
InChIInChI=1S/C19H17ClFN5O2/c1-9(13-7-11-6-12(20)8-14(21)16(11)26-18(13)28)23-19-22-5-4-15(25-19)24-17(27)10-2-3-10/h4-10H,2-3H2,1H3,(H,26,28)(H2,22,23,24,25,27)/t9-/m0/s1
InChIKeyKHGWIPYKTRISLT-VIFPVBQESA-N
MW401.83 g/mol
LogP3.63
Rot. Bonds5

About N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide

N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118954124) has the molecular formula C19H17ClFN5O2 and a molecular weight of 401.83 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118954124
Molecular FormulaC19H17ClFN5O2
Molecular Weight401.83 g/mol
Exact Mass401.11
IUPAC NameN-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESC[C@H](Nc1nccc(NC(=O)C2CC2)n1)c1cc2cc(Cl)cc(F)c2[nH]c1=O
InChIInChI=1S/C19H17ClFN5O2/c1-9(13-7-11-6-12(20)8-14(21)16(11)26-18(13)28)23-19-22-5-4-15(25-19)24-17(27)10-2-3-10/h4-10H,2-3H2,1H3,(H,26,28)(H2,22,23,24,25,27)/t9-/m0/s1
InChIKeyKHGWIPYKTRISLT-VIFPVBQESA-N
XLogP3.63
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118954124) is N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide is C[C@H](Nc1nccc(NC(=O)C2CC2)n1)c1cc2cc(Cl)cc(F)c2[nH]c1=O.
What is the InChIKey of N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is KHGWIPYKTRISLT-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17ClFN5O2/c1-9(13-7-11-6-12(20)8-14(21)16(11)26-18(13)28)23-19-22-5-4-15(25-19)24-17(27)10-2-3-10/h4-10H,2-3H2,1H3,(H,26,28)(H2,22,23,24,25,27)/t9-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 401.83 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118954124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).