N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide

C28H31F2N5O4 — CID 66689755

IUPACN-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-n1ccnc(NC2(c3cc(F)ccc3OCCNCCO)CC2)c1=O
InChIInChI=1S/C28H31F2N5O4/c1-17-22(30)14-18(26(37)33-20-3-4-20)15-23(17)35-11-8-32-25(27(35)38)34-28(6-7-28)21-16-19(29)2-5-24(21)39-13-10-31-9-12-36/h2,5,8,11,14-16,20,31,36H,3-4,6-7,9-10,12-13H2,1H3,(H,32,34)(H,33,37)
InChIKeyMTLTXUDISMHTEH-UHFFFAOYSA-N
MW539.58 g/mol
LogP2.77
Rot. Bonds12

About N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide

N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide (PubChem CID 66689755) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
PubChem CID66689755
Molecular FormulaC28H31F2N5O4
Molecular Weight539.58 g/mol
Exact Mass539.23
IUPAC NameN-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-n1ccnc(NC2(c3cc(F)ccc3OCCNCCO)CC2)c1=O
InChIInChI=1S/C28H31F2N5O4/c1-17-22(30)14-18(26(37)33-20-3-4-20)15-23(17)35-11-8-32-25(27(35)38)34-28(6-7-28)21-16-19(29)2-5-24(21)39-13-10-31-9-12-36/h2,5,8,11,14-16,20,31,36H,3-4,6-7,9-10,12-13H2,1H3,(H,32,34)(H,33,37)
InChIKeyMTLTXUDISMHTEH-UHFFFAOYSA-N
XLogP2.77
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropen-1-yl)-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 163808149
3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 58072134
N-cyclopropyl-3-fluoro-5-[3-[[1-(2-hydroxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66690808
N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689413
3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 66689514
N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide
CID 159050930
3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one
CID 141324284
N-cyclopropyl-4-methyl-3-[2-oxo-3-[(2-phenylphenyl)methylamino]pyrazin-1-yl]benzamide
CID 66689632
N-cyclopropyl-3-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689045
N-cyclopropyl-3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66690094
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834
N-cyclopropyl-3-[3-[(3-methoxyphenyl)methylamino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689876

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide (CID 66689755) is N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-n1ccnc(NC2(c3cc(F)ccc3OCCNCCO)CC2)c1=O.
What is the InChIKey of N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
The InChIKey is MTLTXUDISMHTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O4/c1-17-22(30)14-18(26(37)33-20-3-4-20)15-23(17)35-11-8-32-25(27(35)38)34-28(6-7-28)21-16-19(29)2-5-24(21)39-13-10-31-9-12-36/h2,5,8,11,14-16,20,31,36H,3-4,6-7,9-10,12-13H2,1H3,(H,32,34)(H,33,37).
What are the key properties of N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide has a molecular weight of 539.58 g/mol, XLogP of 2.77, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide is sourced from PubChem (CID 66689755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).