(20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one

C23H24BrF3N6O — CID 177096093

IUPAC(20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one
SMILESO=C1NCCCCN2CCC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(Br)c1ccc23
InChIInChI=1S/C23H24BrF3N6O/c24-18-15-6-5-14-16(10-29-20(14)18)19-17(23(25,26)27)11-30-22(32-19)31-13-4-3-9-33(12-13)8-2-1-7-28-21(15)34/h5-6,10-11,13,29H,1-4,7-9,12H2,(H,28,34)(H,30,31,32)/t13-/m0/s1
InChIKeyJWCPDKFEZHBAIK-ZDUSSCGKSA-N
MW537.38 g/mol
LogP4.81
Rot. Bonds

About (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one

(20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one (PubChem CID 177096093) has the molecular formula C23H24BrF3N6O and a molecular weight of 537.38 g/mol. Its IUPAC name is (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one.

Molecular Properties

Compound Name(20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one
PubChem CID177096093
Molecular FormulaC23H24BrF3N6O
Molecular Weight537.38 g/mol
Exact Mass536.11
IUPAC Name(20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one
SMILESO=C1NCCCCN2CCC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(Br)c1ccc23
InChIInChI=1S/C23H24BrF3N6O/c24-18-15-6-5-14-16(10-29-20(14)18)19-17(23(25,26)27)11-30-22(32-19)31-13-4-3-9-33(12-13)8-2-1-7-28-21(15)34/h5-6,10-11,13,29H,1-4,7-9,12H2,(H,28,34)(H,30,31,32)/t13-/m0/s1
InChIKeyJWCPDKFEZHBAIK-ZDUSSCGKSA-N
XLogP4.81
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.38
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one with MolForge

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Related Compounds

28-dimethylphosphoryl-17-methyl-6-(trifluoromethyl)-2,4,10,17,22,29-hexazapentacyclo[20.4.1.13,7.111,15.08,12]nonacosa-3,5,7(29),8,11,13,15(28)-heptaen-16-one
CID 176511186
(17S,20S)-28-dimethylphosphoryl-14-fluoro-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one
CID 170129350
(20S,23S)-31-dimethylphosphoryl-28-(trifluoromethyl)-4,12,14,19,24,26,29-heptazahexacyclo[23.3.1.15,9.120,23.02,6.010,14]hentriaconta-1(29),2,5,7,9(31),10,12,25,27-nonaene
CID 170129297
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
(17S,20S)-28-dimethylphosphoryl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene
CID 176737720
(17R,20R)-28-dimethylphosphoryl-13,13-difluoro-11,16-dimethyl-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one
CID 176733151
7-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-ol
CID 177096100
(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
CID 175858881
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azocin-9-one
CID 171102402
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
(17S,20S)-28-dimethylphosphoryl-10-methyl-25-(trifluoromethyl)-13-oxa-4,16,21,23,26-pentazapentacyclo[20.3.1.15,9.117,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaene
CID 176737650
methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate
CID 169428868

Frequently Asked Questions

What is the IUPAC name of (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one?
The IUPAC name of (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one (CID 177096093) is (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one.
What is the SMILES notation for (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one?
The canonical SMILES for (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one is O=C1NCCCCN2CCC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(Br)c1ccc23.
What is the InChIKey of (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one?
The InChIKey is JWCPDKFEZHBAIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24BrF3N6O/c24-18-15-6-5-14-16(10-29-20(14)18)19-17(23(25,26)27)11-30-22(32-19)31-13-4-3-9-33(12-13)8-2-1-7-28-21(15)34/h5-6,10-11,13,29H,1-4,7-9,12H2,(H,28,34)(H,30,31,32)/t13-/m0/s1.
What are the key properties of (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one?
(20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one has a molecular weight of 537.38 g/mol, XLogP of 4.81, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (20S)-28-bromo-25-(trifluoromethyl)-4,11,16,21,23,26-hexazapentacyclo[20.3.1.15,9.116,20.02,6]octacosa-1(26),2,5,7,9(28),22,24-heptaen-10-one is sourced from PubChem (CID 177096093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).