trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide

C22H15ClFN5O3 — CID 11698135

IUPACtrans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide
SMILESN#C[C@@]1(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H15ClFN5O3/c23-13-4-7-18(26-11-13)28-20(31)15-10-22(15,12-25)21(32)27-17-6-5-14(9-16(17)24)29-8-2-1-3-19(29)30/h1-9,11,15H,10H2,(H,27,32)(H,26,28,31)/t15-,22+/m1/s1
InChIKeyARJGVDZDFARVIA-QRQCRPRQSA-N
MW451.85 g/mol
LogP3.13
Rot. Bonds5

About trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide

trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide (PubChem CID 11698135) has the molecular formula C22H15ClFN5O3 and a molecular weight of 451.85 g/mol. Its IUPAC name is trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide
PubChem CID11698135
Molecular FormulaC22H15ClFN5O3
Molecular Weight451.85 g/mol
Exact Mass451.08
IUPAC Nametrans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide
SMILESN#C[C@@]1(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C22H15ClFN5O3/c23-13-4-7-18(26-11-13)28-20(31)15-10-22(15,12-25)21(32)27-17-6-5-14(9-16(17)24)29-8-2-1-3-19(29)30/h1-9,11,15H,10H2,(H,27,32)(H,26,28,31)/t15-,22+/m1/s1
InChIKeyARJGVDZDFARVIA-QRQCRPRQSA-N
XLogP3.13
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide?
The IUPAC name of trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide (CID 11698135) is trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide?
The canonical SMILES for trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide is N#C[C@@]1(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide?
The InChIKey is ARJGVDZDFARVIA-QRQCRPRQSA-N. The full InChI is InChI=1S/C22H15ClFN5O3/c23-13-4-7-18(26-11-13)28-20(31)15-10-22(15,12-25)21(32)27-17-6-5-14(9-16(17)24)29-8-2-1-3-19(29)30/h1-9,11,15H,10H2,(H,27,32)(H,26,28,31)/t15-,22+/m1/s1.
What are the key properties of trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide?
trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide has a molecular weight of 451.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-N-(5-chloro-2-pyridinyl)-1-cyano-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 11698135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).