7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid

C31H42F3N6O5P — CID 168947834

IUPAC7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCN[C@H]1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C(=O)O)ccc34)n2)C1
InChIInChI=1S/C31H42F3N6O5P/c1-30(2,3)45-29(43)36-14-7-6-13-35-18-9-8-10-19(15-18)39-28-38-17-23(31(32,33)34)24(40-28)22-16-37-25-20(22)11-12-21(27(41)42)26(25)46(4,5)44/h11-12,16-19,35,37H,6-10,13-15H2,1-5H3,(H,36,43)(H,41,42)(H,38,39,40)/t18-,19-/m0/s1
InChIKeyAOHFWKRSJBCITB-OALUTQOASA-N
MW666.68 g/mol
LogP6.21
Rot. Bonds11

About 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid

7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid (PubChem CID 168947834) has the molecular formula C31H42F3N6O5P and a molecular weight of 666.68 g/mol. Its IUPAC name is 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
PubChem CID168947834
Molecular FormulaC31H42F3N6O5P
Molecular Weight666.68 g/mol
Exact Mass666.29
IUPAC Name7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCCN[C@H]1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C(=O)O)ccc34)n2)C1
InChIInChI=1S/C31H42F3N6O5P/c1-30(2,3)45-29(43)36-14-7-6-13-35-18-9-8-10-19(15-18)39-28-38-17-23(31(32,33)34)24(40-28)22-16-37-25-20(22)11-12-21(27(41)42)26(25)46(4,5)44/h11-12,16-19,35,37H,6-10,13-15H2,1-5H3,(H,36,43)(H,41,42)(H,38,39,40)/t18-,19-/m0/s1
InChIKeyAOHFWKRSJBCITB-OALUTQOASA-N
XLogP6.21
TPSA158.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid with MolForge

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Related Compounds

methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 176737638
3-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7-dimethylphosphoryl-1H-indole-6-carboxylic acid
CID 170129730
trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 172805674
3-[2-[[(1S,3S)-3-[[3,3-difluoro-4-(methylamino)butyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid
CID 175905998
methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-prop-1-en-2-yl-1H-indol-6-yl]carbamate
CID 169428909
tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274
methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
CID 169428875
tert-butyl (3S)-3-[[4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751807
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
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
tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751833
1-[4-[[(3R,5S)-5-[[4-(7-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-3-yl]oxymethyl]piperidin-1-yl]prop-2-en-1-one
CID 162643717

Frequently Asked Questions

What is the IUPAC name of 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
The IUPAC name of 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid (CID 168947834) is 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid is CC(C)(C)OC(=O)NCCCCN[C@H]1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C(=O)O)ccc34)n2)C1.
What is the InChIKey of 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
The InChIKey is AOHFWKRSJBCITB-OALUTQOASA-N. The full InChI is InChI=1S/C31H42F3N6O5P/c1-30(2,3)45-29(43)36-14-7-6-13-35-18-9-8-10-19(15-18)39-28-38-17-23(31(32,33)34)24(40-28)22-16-37-25-20(22)11-12-21(27(41)42)26(25)46(4,5)44/h11-12,16-19,35,37H,6-10,13-15H2,1-5H3,(H,36,43)(H,41,42)(H,38,39,40)/t18-,19-/m0/s1.
What are the key properties of 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid?
7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid has a molecular weight of 666.68 g/mol, XLogP of 6.21, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 168947834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).