N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide

C27H29F3N6O3S — CID 54766249

IUPACN-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)nc(C#CCN4CCS(=O)(=O)CC4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H29F3N6O3S/c1-18-15-19(4-7-22(18)26(37)34-20-5-6-20)23-16-32-25-24(31-9-8-27(28,29)30)33-21(17-36(23)25)3-2-10-35-11-13-40(38,39)14-12-35/h4,7,15-17,20H,5-6,8-14H2,1H3,(H,31,33)(H,34,37)
InChIKeyRVKRMWPRHIZFKN-UHFFFAOYSA-N
MW574.63 g/mol
LogP3.04
Rot. Bonds7

About N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide (PubChem CID 54766249) has the molecular formula C27H29F3N6O3S and a molecular weight of 574.63 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
PubChem CID54766249
Molecular FormulaC27H29F3N6O3S
Molecular Weight574.63 g/mol
Exact Mass574.20
IUPAC NameN-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCCC(F)(F)F)nc(C#CCN4CCS(=O)(=O)CC4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H29F3N6O3S/c1-18-15-19(4-7-22(18)26(37)34-20-5-6-20)23-16-32-25-24(31-9-8-27(28,29)30)33-21(17-36(23)25)3-2-10-35-11-13-40(38,39)14-12-35/h4,7,15-17,20H,5-6,8-14H2,1H3,(H,31,33)(H,34,37)
InChIKeyRVKRMWPRHIZFKN-UHFFFAOYSA-N
XLogP3.04
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide (CID 54766249) is N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(C#CCN4CCS(=O)(=O)CC4)cn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
The InChIKey is RVKRMWPRHIZFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3S/c1-18-15-19(4-7-22(18)26(37)34-20-5-6-20)23-16-32-25-24(31-9-8-27(28,29)30)33-21(17-36(23)25)3-2-10-35-11-13-40(38,39)14-12-35/h4,7,15-17,20H,5-6,8-14H2,1H3,(H,31,33)(H,34,37).
What are the key properties of N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide has a molecular weight of 574.63 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 54766249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).