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

C22H26F3N6O3P — CID 163907360

IUPACmethyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1P(C)(C)=O
InChIInChI=1S/C22H26F3N6O3P/c1-34-21(32)30-16-7-6-13-14(10-27-18(13)19(16)35(2,3)33)17-15(22(23,24)25)11-28-20(31-17)29-12-5-4-8-26-9-12/h6-7,10-12,26-27H,4-5,8-9H2,1-3H3,(H,30,32)(H,28,29,31)/t12-/m0/s1
InChIKeyQPCXRINTFWLOTO-LBPRGKRZSA-N
MW510.46 g/mol
LogP4.23
Rot. Bonds5

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

methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (PubChem CID 163907360) has the molecular formula C22H26F3N6O3P and a molecular weight of 510.46 g/mol. Its IUPAC name is methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
PubChem CID163907360
Molecular FormulaC22H26F3N6O3P
Molecular Weight510.46 g/mol
Exact Mass510.18
IUPAC Namemethyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1P(C)(C)=O
InChIInChI=1S/C22H26F3N6O3P/c1-34-21(32)30-16-7-6-13-14(10-27-18(13)19(16)35(2,3)33)17-15(22(23,24)25)11-28-20(31-17)29-12-5-4-8-26-9-12/h6-7,10-12,26-27H,4-5,8-9H2,1-3H3,(H,30,32)(H,28,29,31)/t12-/m0/s1
InChIKeyQPCXRINTFWLOTO-LBPRGKRZSA-N
XLogP4.23
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (CID 163907360) is methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1P(C)(C)=O.
What is the InChIKey of methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The InChIKey is QPCXRINTFWLOTO-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H26F3N6O3P/c1-34-21(32)30-16-7-6-13-14(10-27-18(13)19(16)35(2,3)33)17-15(22(23,24)25)11-28-20(31-17)29-12-5-4-8-26-9-12/h6-7,10-12,26-27H,4-5,8-9H2,1-3H3,(H,30,32)(H,28,29,31)/t12-/m0/s1.
What are the key properties of methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate has a molecular weight of 510.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-dimethylphosphoryl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is sourced from PubChem (CID 163907360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).