N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide

C27H19ClFN5O2 — CID 172605436

IUPACN-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide
SMILESN#Cc1cc(F)ccc1N(Cc1ccc2c3c(c(Cl)nc2c1)COC3)C(=O)c1cnc(C2CC2)nc1
InChIInChI=1S/C27H19ClFN5O2/c28-25-22-14-36-13-21(22)20-5-1-15(7-23(20)33-25)12-34(24-6-4-19(29)8-17(24)9-30)27(35)18-10-31-26(32-11-18)16-2-3-16/h1,4-8,10-11,16H,2-3,12-14H2
InChIKeyWHBYKCVFCDLVIM-UHFFFAOYSA-N
MW499.93 g/mol
LogP5.44
Rot. Bonds5

About N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide

N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide (PubChem CID 172605436) has the molecular formula C27H19ClFN5O2 and a molecular weight of 499.93 g/mol. Its IUPAC name is N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide
PubChem CID172605436
Molecular FormulaC27H19ClFN5O2
Molecular Weight499.93 g/mol
Exact Mass499.12
IUPAC NameN-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide
SMILESN#Cc1cc(F)ccc1N(Cc1ccc2c3c(c(Cl)nc2c1)COC3)C(=O)c1cnc(C2CC2)nc1
InChIInChI=1S/C27H19ClFN5O2/c28-25-22-14-36-13-21(22)20-5-1-15(7-23(20)33-25)12-34(24-6-4-19(29)8-17(24)9-30)27(35)18-10-31-26(32-11-18)16-2-3-16/h1,4-8,10-11,16H,2-3,12-14H2
InChIKeyWHBYKCVFCDLVIM-UHFFFAOYSA-N
XLogP5.44
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.93
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrimidine-5-carboxamide
CID 172605716
N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(2,6-dimethoxy-3-pyridinyl)pyrimidine-5-carboxamide
CID 172605779
N-[(4-amino-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-6-(1-cyanocyclopropyl)-N-(4-fluoro-2-methylsulfonylphenyl)pyridine-3-carboxamide
CID 172605483
N-[(4-bromo-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-2-cyclopropyl-N-(4,4-difluoro-2,3-dihydrothiochromen-8-yl)pyrimidine-5-carboxamide
CID 172605651
N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonylphenyl)pyridine-3-carboxamide
CID 171502044
N-[(2-chloro-3-methylquinolin-7-yl)methyl]-6-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyridine-3-carboxamide
CID 171501529
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-N,4-dimethylpyrimidine-5-carboxamide
CID 50960897
N-[[3-amino-4-(4-cyano-2,5-dihydrofuran-3-yl)phenyl]methyl]-N-(2-methylsulfanyl-3-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 172605397
N-[[(11Z)-11-(1-cyanoethylidene)-3-fluoro-6H-benzo[c][1]benzoxepin-8-yl]methyl]-N-(6-fluoro-2-nitro-3-pyridinyl)cyclobutanecarboxamide
CID 90197303
2-(2-cyano-N-ethyl-4-fluoroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 133400790
5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 63707524
N-[[(3R)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c]quinolin-7-yl]methyl]-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 172605594

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide?
The IUPAC name of N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide (CID 172605436) is N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide is N#Cc1cc(F)ccc1N(Cc1ccc2c3c(c(Cl)nc2c1)COC3)C(=O)c1cnc(C2CC2)nc1.
What is the InChIKey of N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide?
The InChIKey is WHBYKCVFCDLVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN5O2/c28-25-22-14-36-13-21(22)20-5-1-15(7-23(20)33-25)12-34(24-6-4-19(29)8-17(24)9-30)27(35)18-10-31-26(32-11-18)16-2-3-16/h1,4-8,10-11,16H,2-3,12-14H2.
What are the key properties of N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide?
N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide has a molecular weight of 499.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-dihydrofuro[3,4-c]quinolin-7-yl)methyl]-N-(2-cyano-4-fluorophenyl)-2-cyclopropylpyrimidine-5-carboxamide is sourced from PubChem (CID 172605436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).