cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide

C27H23FN4O4 — CID 44581139

IUPACcis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
SMILESNC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIInChI=1S/C27H23FN4O4/c28-21-10-16(12-27(26(29)34)13-20(27)25(33)32-35)7-8-24(21)36-15-18-11-23(17-4-3-9-30-14-17)31-22-6-2-1-5-19(18)22/h1-11,14,20,35H,12-13,15H2,(H2,29,34)(H,32,33)/t20-,27+/m1/s1
InChIKeyYGDNTXRQOGWMGK-HRFSGMKKSA-N
MW486.50 g/mol
LogP3.55
Rot. Bonds8

About cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide

cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide (PubChem CID 44581139) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
PubChem CID44581139
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Namecis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
SMILESNC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO
InChIInChI=1S/C27H23FN4O4/c28-21-10-16(12-27(26(29)34)13-20(27)25(33)32-35)7-8-24(21)36-15-18-11-23(17-4-3-9-30-14-17)31-22-6-2-1-5-19(18)22/h1-11,14,20,35H,12-13,15H2,(H2,29,34)(H,32,33)/t20-,27+/m1/s1
InChIKeyYGDNTXRQOGWMGK-HRFSGMKKSA-N
XLogP3.55
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?
The IUPAC name of cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide (CID 44581139) is cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?
The canonical SMILES for cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide is NC(=O)[C@@]1(Cc2ccc(OCc3cc(-c4cccnc4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO.
What is the InChIKey of cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?
The InChIKey is YGDNTXRQOGWMGK-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H23FN4O4/c28-21-10-16(12-27(26(29)34)13-20(27)25(33)32-35)7-8-24(21)36-15-18-11-23(17-4-3-9-30-14-17)31-22-6-2-1-5-19(18)22/h1-11,14,20,35H,12-13,15H2,(H2,29,34)(H,32,33)/t20-,27+/m1/s1.
What are the key properties of cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?
cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide has a molecular weight of 486.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-[[3-fluoro-4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 44581139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).