(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

C25H29F4N6O2P — CID 170129350

IUPAC(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
SMILESCP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCC(F)CCNC2=O
InChIInChI=1S/C25H29F4N6O2P/c1-38(2,37)22-17-6-5-16-18(11-32-21(16)22)20-19(25(27,28)29)12-33-24(35-20)34-15-4-3-14(9-15)31-10-13(26)7-8-30-23(17)36/h5-6,11-15,31-32H,3-4,7-10H2,1-2H3,(H,30,36)(H,33,34,35)/t13?,14-,15-/m0/s1
InChIKeyVECLQDFDOOFJLN-FGRDXJNISA-N
MW552.51 g/mol
LogP4.29
Rot. Bonds1

About (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

(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 (PubChem CID 170129350) has the molecular formula C25H29F4N6O2P and a molecular weight of 552.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170129350
Molecular FormulaC25H29F4N6O2P
Molecular Weight552.51 g/mol
Exact Mass552.20
IUPAC Name(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
SMILESCP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCC(F)CCNC2=O
InChIInChI=1S/C25H29F4N6O2P/c1-38(2,37)22-17-6-5-16-18(11-32-21(16)22)20-19(25(27,28)29)12-33-24(35-20)34-15-4-3-14(9-15)31-10-13(26)7-8-30-23(17)36/h5-6,11-15,31-32H,3-4,7-10H2,1-2H3,(H,30,36)(H,33,34,35)/t13?,14-,15-/m0/s1
InChIKeyVECLQDFDOOFJLN-FGRDXJNISA-N
XLogP4.29
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
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
(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
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid
CID 170129730
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 172805674
7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 164544654
(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
CID 167145218

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CP(C)(=O)c1c2ccc3c(c[nH]c13)-c1nc(ncc1C(F)(F)F)N[C@H]1CC[C@@H](C1)NCC(F)CCNC2=O.
What is the InChIKey of (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?
The InChIKey is VECLQDFDOOFJLN-FGRDXJNISA-N. The full InChI is InChI=1S/C25H29F4N6O2P/c1-38(2,37)22-17-6-5-16-18(11-32-21(16)22)20-19(25(27,28)29)12-33-24(35-20)34-15-4-3-14(9-15)31-10-13(26)7-8-30-23(17)36/h5-6,11-15,31-32H,3-4,7-10H2,1-2H3,(H,30,36)(H,33,34,35)/t13?,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 552.51 g/mol, XLogP of 4.29, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170129350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).