(7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid

C22H23F3N5O3P — CID 170316672

IUPAC(7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCP(C)(=O)c1cccc2c(-c3nc(N[C@@H]4CCC45CN(C(=O)O)C5)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C22H23F3N5O3P/c1-34(2,33)15-5-3-4-12-13(8-26-18(12)15)17-14(22(23,24)25)9-27-19(29-17)28-16-6-7-21(16)10-30(11-21)20(31)32/h3-5,8-9,16,26H,6-7,10-11H2,1-2H3,(H,31,32)(H,27,28,29)/t16-/m1/s1
InChIKeyUBNOUNDLFQNPRX-MRXNPFEDSA-N
MW493.43 g/mol
LogP4.45
Rot. Bonds4

About (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid

(7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 170316672) has the molecular formula C22H23F3N5O3P and a molecular weight of 493.43 g/mol. Its IUPAC name is (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID170316672
Molecular FormulaC22H23F3N5O3P
Molecular Weight493.43 g/mol
Exact Mass493.15
IUPAC Name(7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCP(C)(=O)c1cccc2c(-c3nc(N[C@@H]4CCC45CN(C(=O)O)C5)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C22H23F3N5O3P/c1-34(2,33)15-5-3-4-12-13(8-26-18(12)15)17-14(22(23,24)25)9-27-19(29-17)28-16-6-7-21(16)10-30(11-21)20(31)32/h3-5,8-9,16,26H,6-7,10-11H2,1-2H3,(H,31,32)(H,27,28,29)/t16-/m1/s1
InChIKeyUBNOUNDLFQNPRX-MRXNPFEDSA-N
XLogP4.45
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid with MolForge

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Related Compounds

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
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145555
cis-(1R,2S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145476
(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
(3S)-3-[[4-[7-(cyclopropylmethylsulfonylamino)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 175711634
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
4-amino-3-fluoro-N-[(1S,3R)-1-methyl-3-[[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 121284499
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163408917
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate
CID 169428955

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 170316672) is (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid is CP(C)(=O)c1cccc2c(-c3nc(N[C@@H]4CCC45CN(C(=O)O)C5)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is UBNOUNDLFQNPRX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23F3N5O3P/c1-34(2,33)15-5-3-4-12-13(8-26-18(12)15)17-14(22(23,24)25)9-27-19(29-17)28-16-6-7-21(16)10-30(11-21)20(31)32/h3-5,8-9,16,26H,6-7,10-11H2,1-2H3,(H,31,32)(H,27,28,29)/t16-/m1/s1.
What are the key properties of (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid?
(7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 493.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 170316672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).