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

C22H23F5N6O2 — CID 169058651

IUPACmethyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C(F)F
InChIInChI=1S/C22H23F5N6O2/c1-33(21(34)35-2)15-6-5-12-13(9-29-18(12)16(15)19(23)24)17-14(22(25,26)27)10-30-20(32-17)31-11-4-3-7-28-8-11/h5-6,9-11,19,28-29H,3-4,7-8H2,1-2H3,(H,30,31,32)/t11-/m0/s1
InChIKeyMLROMXMYYVTUPI-NSHDSACASA-N
MW498.46 g/mol
LogP4.95
Rot. Bonds5

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

methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate (PubChem CID 169058651) has the molecular formula C22H23F5N6O2 and a molecular weight of 498.46 g/mol. Its IUPAC name is methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
PubChem CID169058651
Molecular FormulaC22H23F5N6O2
Molecular Weight498.46 g/mol
Exact Mass498.18
IUPAC Namemethyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C(F)F
InChIInChI=1S/C22H23F5N6O2/c1-33(21(34)35-2)15-6-5-12-13(9-29-18(12)16(15)19(23)24)17-14(22(25,26)27)10-30-20(32-17)31-11-4-3-7-28-8-11/h5-6,9-11,19,28-29H,3-4,7-8H2,1-2H3,(H,30,31,32)/t11-/m0/s1
InChIKeyMLROMXMYYVTUPI-NSHDSACASA-N
XLogP4.95
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate (CID 169058651) is methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate is COC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C(F)F.
What is the InChIKey of methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The InChIKey is MLROMXMYYVTUPI-NSHDSACASA-N. The full InChI is InChI=1S/C22H23F5N6O2/c1-33(21(34)35-2)15-6-5-12-13(9-29-18(12)16(15)19(23)24)17-14(22(25,26)27)10-30-20(32-17)31-11-4-3-7-28-8-11/h5-6,9-11,19,28-29H,3-4,7-8H2,1-2H3,(H,30,31,32)/t11-/m0/s1.
What are the key properties of methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate has a molecular weight of 498.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-(difluoromethyl)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate is sourced from PubChem (CID 169058651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).