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

C22H23F5N6O3 — CID 169058694

IUPACmethyl N-[7-(difluoromethoxy)-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]c2c1OC(F)F
InChIInChI=1S/C22H23F5N6O3/c1-33(21(34)35-2)15-6-5-12-13(9-29-17(12)18(15)36-19(23)24)16-14(22(25,26)27)10-30-20(32-16)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
InChIKeyNOEMSCSYXJCZDO-NSHDSACASA-N
MW514.46 g/mol
LogP4.61
Rot. Bonds6

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

methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate (PubChem CID 169058694) 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)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
PubChem CID169058694
Molecular FormulaC22H23F5N6O3
Molecular Weight514.46 g/mol
Exact Mass514.18
IUPAC Namemethyl N-[7-(difluoromethoxy)-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]c2c1OC(F)F
InChIInChI=1S/C22H23F5N6O3/c1-33(21(34)35-2)15-6-5-12-13(9-29-17(12)18(15)36-19(23)24)16-14(22(25,26)27)10-30-20(32-16)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
InChIKeyNOEMSCSYXJCZDO-NSHDSACASA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea
CID 164536639
N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)pyrimidin-2-amine
CID 23646967
N-butyl-8-methoxy-9H-pyrido[2,3-b]indol-4-amine
CID 44580683
4-(1H-Indol-3-yl)-5-(3-methoxyphenyl)pyrimidin-2-amine
CID 45270066
4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-amine
CID 137644716
(2S)-2-acetamido-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 156010633
US10221173, Example 42
CID 135277150
4-(1H-indol-3-yl)-5-methoxy-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 162664287
US20230295130, Example T-167
CID 163925087
US20230295130, Example T-173
CID 169058649
US20230295130, Example T-110
CID 169058661
US20230295130, Example T-166
CID 169058682

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(difluoromethoxy)-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-(difluoromethoxy)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate (CID 169058694) is methyl N-[7-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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]c2c1OC(F)F.
What is the InChIKey of methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The InChIKey is NOEMSCSYXJCZDO-NSHDSACASA-N. The full InChI is InChI=1S/C22H23F5N6O3/c1-33(21(34)35-2)15-6-5-12-13(9-29-17(12)18(15)36-19(23)24)16-14(22(25,26)27)10-30-20(32-16)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-(difluoromethoxy)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
methyl N-[7-(difluoromethoxy)-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate has a molecular weight of 514.46 g/mol, XLogP of 4.61, 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)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate is sourced from PubChem (CID 169058694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).