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

C22H23F5N6O3 — CID 169058649

IUPACmethyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCN(C)C4)ncc3C(F)(F)F)c[nH]c2c1OC(F)F
InChIInChI=1S/C22H23F5N6O3/c1-33-7-3-4-11(10-33)30-20-29-9-14(22(25,26)27)16(32-20)13-8-28-17-12(13)5-6-15(31-21(34)35-2)18(17)36-19(23)24/h5-6,8-9,11,19,28H,3-4,7,10H2,1-2H3,(H,31,34)(H,29,30,32)/t11-/m0/s1
InChIKeyOYMBQIHBVOBLCB-NSHDSACASA-N
MW514.46 g/mol
LogP4.93
Rot. Bonds6

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

methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (PubChem CID 169058649) has the molecular formula C22H23F5N6O3 and a molecular weight of 514.46 g/mol. Its IUPAC name is methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
PubChem CID169058649
Molecular FormulaC22H23F5N6O3
Molecular Weight514.46 g/mol
Exact Mass514.18
IUPAC Namemethyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCN(C)C4)ncc3C(F)(F)F)c[nH]c2c1OC(F)F
InChIInChI=1S/C22H23F5N6O3/c1-33-7-3-4-11(10-33)30-20-29-9-14(22(25,26)27)16(32-20)13-8-28-17-12(13)5-6-15(31-21(34)35-2)18(17)36-19(23)24/h5-6,8-9,11,19,28H,3-4,7,10H2,1-2H3,(H,31,34)(H,29,30,32)/t11-/m0/s1
InChIKeyOYMBQIHBVOBLCB-NSHDSACASA-N
XLogP4.93
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (CID 169058649) is methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCN(C)C4)ncc3C(F)(F)F)c[nH]c2c1OC(F)F.
What is the InChIKey of methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The InChIKey is OYMBQIHBVOBLCB-NSHDSACASA-N. The full InChI is InChI=1S/C22H23F5N6O3/c1-33-7-3-4-11(10-33)30-20-29-9-14(22(25,26)27)16(32-20)13-8-28-17-12(13)5-6-15(31-21(34)35-2)18(17)36-19(23)24/h5-6,8-9,11,19,28H,3-4,7,10H2,1-2H3,(H,31,34)(H,29,30,32)/t11-/m0/s1.
What are the key properties of methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate has a molecular weight of 514.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169058649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).