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

C22H25F3N6O3 — CID 169058682

IUPACmethyl N-[7-methoxy-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
InChIInChI=1S/C22H25F3N6O3/c1-31(21(32)34-3)16-7-6-13-14(10-27-18(13)19(16)33-2)17-15(22(23,24)25)11-28-20(30-17)29-12-5-4-8-26-9-12/h6-7,10-12,26-27H,4-5,8-9H2,1-3H3,(H,28,29,30)/t12-/m0/s1
InChIKeyBZSXWWWMQQBVJK-LBPRGKRZSA-N
MW478.48 g/mol
LogP4.02
Rot. Bonds5

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

methyl N-[7-methoxy-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate (PubChem CID 169058682) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is methyl N-[7-methoxy-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[7-methoxy-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
PubChem CID169058682
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Namemethyl N-[7-methoxy-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
InChIInChI=1S/C22H25F3N6O3/c1-31(21(32)34-3)16-7-6-13-14(10-27-18(13)19(16)33-2)17-15(22(23,24)25)11-28-20(30-17)29-12-5-4-8-26-9-12/h6-7,10-12,26-27H,4-5,8-9H2,1-3H3,(H,28,29,30)/t12-/m0/s1
InChIKeyBZSXWWWMQQBVJK-LBPRGKRZSA-N
XLogP4.02
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(4-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}phenyl)pyrimidine-2,4-diamine
CID 10238471
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-165
CID 169058694

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-methoxy-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-methoxy-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate (CID 169058682) is methyl N-[7-methoxy-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-methoxy-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-methoxy-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.
What is the InChIKey of methyl N-[7-methoxy-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The InChIKey is BZSXWWWMQQBVJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-31(21(32)34-3)16-7-6-13-14(10-27-18(13)19(16)33-2)17-15(22(23,24)25)11-28-20(30-17)29-12-5-4-8-26-9-12/h6-7,10-12,26-27H,4-5,8-9H2,1-3H3,(H,28,29,30)/t12-/m0/s1.
What are the key properties of methyl N-[7-methoxy-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
methyl N-[7-methoxy-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate has a molecular weight of 478.48 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-methoxy-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate is sourced from PubChem (CID 169058682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).