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

C28H29F2N5O4 — CID 163808149

IUPACN-(cyclopropen-1-yl)-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)NC2=CC2)cc1-n1ccnc(NC2(c3cc(F)ccc3OCCNCCO)CC2)c1=O
InChIInChI=1S/C28H29F2N5O4/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/h2-3,5,8,11,14-16,31,36H,4,6-7,9-10,12-13H2,1H3,(H,32,34)(H,33,37)
InChIKeyNKWLHXCEWCDLGM-UHFFFAOYSA-N
MW537.57 g/mol
LogP2.90
Rot. Bonds12

About 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

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 (PubChem CID 163808149) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(cyclopropen-1-yl)-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
PubChem CID163808149
Molecular FormulaC28H29F2N5O4
Molecular Weight537.57 g/mol
Exact Mass537.22
IUPAC NameN-(cyclopropen-1-yl)-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)NC2=CC2)cc1-n1ccnc(NC2(c3cc(F)ccc3OCCNCCO)CC2)c1=O
InChIInChI=1S/C28H29F2N5O4/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/h2-3,5,8,11,14-16,31,36H,4,6-7,9-10,12-13H2,1H3,(H,32,34)(H,33,37)
InChIKeyNKWLHXCEWCDLGM-UHFFFAOYSA-N
XLogP2.90
TPSA117.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(F)cc(C(=O)NC2=CC2)cc1-n1ccnc(NC2(c3cc(F)ccc3OCCNCCO)CC2)c1=O.
What is the InChIKey of 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?
The InChIKey is NKWLHXCEWCDLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4/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/h2-3,5,8,11,14-16,31,36H,4,6-7,9-10,12-13H2,1H3,(H,32,34)(H,33,37).
What are the key properties of 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?
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 has a molecular weight of 537.57 g/mol, XLogP of 2.90, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163808149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).