3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide

C27H19ClF2N6O2 — CID 127028715

IUPAC3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)Nc5ccc(F)cc5F)c4)cnc23)cc1Cl
InChIInChI=1S/C27H19ClF2N6O2/c1-15-5-6-17(12-20(15)28)26(37)35-24-25-32-14-23(36(25)10-9-31-24)16-3-2-4-19(11-16)33-27(38)34-22-8-7-18(29)13-21(22)30/h2-14H,1H3,(H,31,35,37)(H2,33,34,38)
InChIKeyUAXOXFXSSBCOPM-UHFFFAOYSA-N
MW532.94 g/mol
LogP6.53
Rot. Bonds5

About 3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide

3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide (PubChem CID 127028715) has the molecular formula C27H19ClF2N6O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide
PubChem CID127028715
Molecular FormulaC27H19ClF2N6O2
Molecular Weight532.94 g/mol
Exact Mass532.12
IUPAC Name3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)Nc5ccc(F)cc5F)c4)cnc23)cc1Cl
InChIInChI=1S/C27H19ClF2N6O2/c1-15-5-6-17(12-20(15)28)26(37)35-24-25-32-14-23(36(25)10-9-31-24)16-3-2-4-19(11-16)33-27(38)34-22-8-7-18(29)13-21(22)30/h2-14H,1H3,(H,31,35,37)(H2,33,34,38)
InChIKeyUAXOXFXSSBCOPM-UHFFFAOYSA-N
XLogP6.53
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide (CID 127028715) is 3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nccn3c(-c4cccc(NC(=O)Nc5ccc(F)cc5F)c4)cnc23)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
The InChIKey is UAXOXFXSSBCOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N6O2/c1-15-5-6-17(12-20(15)28)26(37)35-24-25-32-14-23(36(25)10-9-31-24)16-3-2-4-19(11-16)33-27(38)34-22-8-7-18(29)13-21(22)30/h2-14H,1H3,(H,31,35,37)(H2,33,34,38).
What are the key properties of 3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide?
3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide has a molecular weight of 532.94 g/mol, XLogP of 6.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[3-[(2,4-difluorophenyl)carbamoylamino]phenyl]imidazo[1,2-a]pyrazin-8-yl]-4-methylbenzamide is sourced from PubChem (CID 127028715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).