N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide

C22H26F3N6O2P — CID 163980609

IUPACN-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1P(C)(C)=O
InChIInChI=1S/C22H26F3N6O2P/c1-12(32)29-17-7-6-14-15(10-27-19(14)20(17)34(2,3)33)18-16(22(23,24)25)11-28-21(31-18)30-13-5-4-8-26-9-13/h6-7,10-11,13,26-27H,4-5,8-9H2,1-3H3,(H,29,32)(H,28,30,31)/t13-/m0/s1
InChIKeySYAZSYBSWRYSNN-ZDUSSCGKSA-N
MW494.46 g/mol
LogP4.01
Rot. Bonds5

About N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide

N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide (PubChem CID 163980609) has the molecular formula C22H26F3N6O2P and a molecular weight of 494.46 g/mol. Its IUPAC name is N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide.

Molecular Properties

Compound NameN-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide
PubChem CID163980609
Molecular FormulaC22H26F3N6O2P
Molecular Weight494.46 g/mol
Exact Mass494.18
IUPAC NameN-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1P(C)(C)=O
InChIInChI=1S/C22H26F3N6O2P/c1-12(32)29-17-7-6-14-15(10-27-19(14)20(17)34(2,3)33)18-16(22(23,24)25)11-28-21(31-18)30-13-5-4-8-26-9-13/h6-7,10-11,13,26-27H,4-5,8-9H2,1-3H3,(H,29,32)(H,28,30,31)/t13-/m0/s1
InChIKeySYAZSYBSWRYSNN-ZDUSSCGKSA-N
XLogP4.01
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide?
The IUPAC name of N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide (CID 163980609) is N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide.
What is the SMILES notation for N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide?
The canonical SMILES for N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide is CC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1P(C)(C)=O.
What is the InChIKey of N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide?
The InChIKey is SYAZSYBSWRYSNN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26F3N6O2P/c1-12(32)29-17-7-6-14-15(10-27-19(14)20(17)34(2,3)33)18-16(22(23,24)25)11-28-21(31-18)30-13-5-4-8-26-9-13/h6-7,10-11,13,26-27H,4-5,8-9H2,1-3H3,(H,29,32)(H,28,30,31)/t13-/m0/s1.
What are the key properties of N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide?
N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide has a molecular weight of 494.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]acetamide is sourced from PubChem (CID 163980609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).