2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide

C33H37ClF6N8O3 — CID 178025583

About 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide

2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide (PubChem CID 178025583) has the molecular formula C33H37ClF6N8O3 and a molecular weight of 743.15 g/mol. Its IUPAC name is 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide
• PubChem CID: 178025583
• Molecular Formula: C33H37ClF6N8O3
• Molecular Weight: 743.15 g/mol
• Exact Mass: 742.26
• IUPAC Name: 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide
• SMILES: CN(C)C(=O)C(N)=C(Cl)C1=NCCCN(c2nc(OC[C@@]34CCCN3CC(=C(F)F)C4)nc3c2CO[C@@H](c2c(C(F)(F)F)ccc(N)c2F)C3)C1
• InChI: InChI=1S/C33H37ClF6N8O3/c1-46(2)30(49)27(42)25(34)22-14-47(9-4-8-43-22)29-18-15-50-23(24-19(33(38,39)40)5-6-20(41)26(24)35)11-21(18)44-31(45-29)51-16-32-7-3-10-48(32)13-17(12-32)28(36)37/h5-6,23H,3-4,7-16,41-42H2,1-2H3/t23-,32+/m1/s1
• InChIKey: YTMZMAUMAMIGFG-HEIROHQZSA-N
• XLogP: 4.95
• TPSA: 135.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.15
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide?

The IUPAC name of 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide (CID 178025583) is 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide.

What is the SMILES notation for 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide?

The canonical SMILES for 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide is CN(C)C(=O)C(N)=C(Cl)C1=NCCCN(c2nc(OC[C@@]34CCCN3CC(=C(F)F)C4)nc3c2CO[C@@H](c2c(C(F)(F)F)ccc(N)c2F)C3)C1.

What is the InChIKey of 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide?

The InChIKey is YTMZMAUMAMIGFG-HEIROHQZSA-N. The full InChI is InChI=1S/C33H37ClF6N8O3/c1-46(2)30(49)27(42)25(34)22-14-47(9-4-8-43-22)29-18-15-50-23(24-19(33(38,39)40)5-6-20(41)26(24)35)11-21(18)44-31(45-29)51-16-32-7-3-10-48(32)13-17(12-32)28(36)37/h5-6,23H,3-4,7-16,41-42H2,1-2H3/t23-,32+/m1/s1.

What are the key properties of 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide?

2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide has a molecular weight of 743.15 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 178025583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).