(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

C26H33F3N5O2P — CID 176737650

IUPAC(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
SMILESCC1CCOCCN[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c1ccc23
InChIInChI=1S/C26H33F3N5O2P/c1-15-8-10-36-11-9-30-16-4-5-17(12-16)33-25-32-14-21(26(27,28)29)22(34-25)20-13-31-23-19(20)7-6-18(15)24(23)37(2,3)35/h6-7,13-17,30-31H,4-5,8-12H2,1-3H3,(H,32,33,34)/t15?,16-,17-/m0/s1
InChIKeyXUMTXVGPXFTMGY-BSOSBYQFSA-N
MW535.55 g/mol
LogP5.34
Rot. Bonds1

About (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

(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 (PubChem CID 176737650) has the molecular formula C26H33F3N5O2P and a molecular weight of 535.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176737650
Molecular FormulaC26H33F3N5O2P
Molecular Weight535.55 g/mol
Exact Mass535.23
IUPAC Name(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
SMILESCC1CCOCCN[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c1ccc23
InChIInChI=1S/C26H33F3N5O2P/c1-15-8-10-36-11-9-30-16-4-5-17(12-16)33-25-32-14-21(26(27,28)29)22(34-25)20-13-31-23-19(20)7-6-18(15)24(23)37(2,3)35/h6-7,13-17,30-31H,4-5,8-12H2,1-3H3,(H,32,33,34)/t15?,16-,17-/m0/s1
InChIKeyXUMTXVGPXFTMGY-BSOSBYQFSA-N
XLogP5.34
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid
CID 170129730
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
CID 167145218
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
7-[[4-(6-cyano-7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 170316692
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCOCCN[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c1ccc23.
What is the InChIKey of (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?
The InChIKey is XUMTXVGPXFTMGY-BSOSBYQFSA-N. The full InChI is InChI=1S/C26H33F3N5O2P/c1-15-8-10-36-11-9-30-16-4-5-17(12-16)33-25-32-14-21(26(27,28)29)22(34-25)20-13-31-23-19(20)7-6-18(15)24(23)37(2,3)35/h6-7,13-17,30-31H,4-5,8-12H2,1-3H3,(H,32,33,34)/t15?,16-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.55 g/mol, XLogP of 5.34, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176737650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).