(4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride

C40H32BrClF6N8O4 — CID 161190860

About (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride

(4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride (PubChem CID 161190860) has the molecular formula C40H32BrClF6N8O4 and a molecular weight of 918.09 g/mol. Its IUPAC name is (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
• PubChem CID: 161190860
• Molecular Formula: C40H32BrClF6N8O4
• Molecular Weight: 918.09 g/mol
• Exact Mass: 916.13
• IUPAC Name: (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride
• SMILES: Brc1ncccn1.Cl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)ccc(F)c21.O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c2c1OCC[C@@H]2Nc1ncccn1
• InChI: InChI=1S/C20H15F3N4O2.C16H13F3N2O2.C4H3BrN2.ClH/c21-13-4-2-11(10-15(13)23)26-19(28)12-3-5-14(22)17-16(6-9-29-18(12)17)27-20-24-7-1-8-25-20;17-10-3-1-8(7-12(10)19)21-16(22)9-2-4-11(18)14-13(20)5-6-23-15(9)14;5-4-6-2-1-3-7-4;/h1-5,7-8,10,16H,6,9H2,(H,26,28)(H,24,25,27);1-4,7,13H,5-6,20H2,(H,21,22);1-3H;1H/t16-;13-;;/m00../s1
• InChIKey: XPZMGHUFSDROCM-WYNFFGTASA-N
• XLogP: 8.88
• TPSA: 166.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.09
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride?

The IUPAC name of (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride (CID 161190860) is (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride.

What is the SMILES notation for (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride?

The canonical SMILES for (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride is Brc1ncccn1.Cl.N[C@H]1CCOc2c(C(=O)Nc3ccc(F)c(F)c3)ccc(F)c21.O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c2c1OCC[C@@H]2Nc1ncccn1.

What is the InChIKey of (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride?

The InChIKey is XPZMGHUFSDROCM-WYNFFGTASA-N. The full InChI is InChI=1S/C20H15F3N4O2.C16H13F3N2O2.C4H3BrN2.ClH/c21-13-4-2-11(10-15(13)23)26-19(28)12-3-5-14(22)17-16(6-9-29-18(12)17)27-20-24-7-1-8-25-20;17-10-3-1-8(7-12(10)19)21-16(22)9-2-4-11(18)14-13(20)5-6-23-15(9)14;5-4-6-2-1-3-7-4;/h1-5,7-8,10,16H,6,9H2,(H,26,28)(H,24,25,27);1-4,7,13H,5-6,20H2,(H,21,22);1-3H;1H/t16-;13-;;/m00../s1.

What are the key properties of (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride?

(4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride has a molecular weight of 918.09 g/mol, XLogP of 8.88, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-N-(3,4-difluorophenyl)-5-fluoro-3,4-dihydro-2H-chromene-8-carboxamide;2-bromopyrimidine;(4S)-N-(3,4-difluorophenyl)-5-fluoro-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-chromene-8-carboxamide;hydrochloride is sourced from PubChem (CID 161190860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).