4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide

C32H35ClF2N8O3 — CID 121456355

IUPAC4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)F)ccn2)cc(Cl)c1-c1nc([C@@H]2CC[C@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H35ClF2N8O3/c1-4-46-23-12-20(32(45)39-24-13-18(29(34)35)7-8-37-24)11-22(33)26(23)27-28-30(36)38-9-10-42(28)31(40-27)19-5-6-21-15-41(17(2)3)16-25(44)43(21)14-19/h7-13,17,19,21,29H,4-6,14-16H2,1-3H3,(H2,36,38)(H,37,39,45)/t19-,21+/m1/s1
InChIKeyFKKNRMFGFRLKED-CTNGQTDRSA-N
MW653.13 g/mol
LogP5.41
Rot. Bonds8

About 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide

4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide (PubChem CID 121456355) has the molecular formula C32H35ClF2N8O3 and a molecular weight of 653.13 g/mol. Its IUPAC name is 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide
PubChem CID121456355
Molecular FormulaC32H35ClF2N8O3
Molecular Weight653.13 g/mol
Exact Mass652.25
IUPAC Name4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)F)ccn2)cc(Cl)c1-c1nc([C@@H]2CC[C@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H35ClF2N8O3/c1-4-46-23-12-20(32(45)39-24-13-18(29(34)35)7-8-37-24)11-22(33)26(23)27-28-30(36)38-9-10-42(28)31(40-27)19-5-6-21-15-41(17(2)3)16-25(44)43(21)14-19/h7-13,17,19,21,29H,4-6,14-16H2,1-3H3,(H2,36,38)(H,37,39,45)/t19-,21+/m1/s1
InChIKeyFKKNRMFGFRLKED-CTNGQTDRSA-N
XLogP5.41
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.13
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide?
The IUPAC name of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide (CID 121456355) is 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide.
What is the SMILES notation for 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide?
The canonical SMILES for 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide is CCOc1cc(C(=O)Nc2cc(C(F)F)ccn2)cc(Cl)c1-c1nc([C@@H]2CC[C@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide?
The InChIKey is FKKNRMFGFRLKED-CTNGQTDRSA-N. The full InChI is InChI=1S/C32H35ClF2N8O3/c1-4-46-23-12-20(32(45)39-24-13-18(29(34)35)7-8-37-24)11-22(33)26(23)27-28-30(36)38-9-10-42(28)31(40-27)19-5-6-21-15-41(17(2)3)16-25(44)43(21)14-19/h7-13,17,19,21,29H,4-6,14-16H2,1-3H3,(H2,36,38)(H,37,39,45)/t19-,21+/m1/s1.
What are the key properties of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide?
4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide has a molecular weight of 653.13 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(7R,9aS)-4-oxo-2-propan-2-yl-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(difluoromethyl)-2-pyridinyl]-5-ethoxybenzamide is sourced from PubChem (CID 121456355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).