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

C23H27F3N6O3 — CID 169428955

IUPACmethyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1OC
InChIInChI=1S/C23H27F3N6O3/c1-22(2)8-7-12(9-29-22)30-20-28-11-15(23(24,25)26)17(32-20)14-10-27-18-13(14)5-6-16(19(18)34-3)31-21(33)35-4/h5-6,10-12,27,29H,7-9H2,1-4H3,(H,31,33)(H,28,30,32)/t12-/m0/s1
InChIKeyVRTBURZBPPMRMR-LBPRGKRZSA-N
MW492.50 g/mol
LogP4.77
Rot. Bonds5

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

methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate (PubChem CID 169428955) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate
PubChem CID169428955
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC Namemethyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1OC
InChIInChI=1S/C23H27F3N6O3/c1-22(2)8-7-12(9-29-22)30-20-28-11-15(23(24,25)26)17(32-20)14-10-27-18-13(14)5-6-16(19(18)34-3)31-21(33)35-4/h5-6,10-12,27,29H,7-9H2,1-4H3,(H,31,33)(H,28,30,32)/t12-/m0/s1
InChIKeyVRTBURZBPPMRMR-LBPRGKRZSA-N
XLogP4.77
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[3-[2-[[(6S)-4-azaspiro[2.5]octan-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(difluoromethoxy)-1H-indol-6-yl]carbamate
CID 169058716
methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
CID 169428875
methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-prop-1-en-2-yl-1H-indol-6-yl]carbamate
CID 169428909
3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 142751806
methyl N-[3-[2-(2-azabicyclo[3.1.0]hexan-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate
CID 169428868
N-(6,6-dimethylpiperidin-3-yl)-4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 167141940
N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 164544562
3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 171102751
(6S)-7-cyclopropyl-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6-methyl-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 171102605
7-cyclopropyl-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102410
7-(cyclobutylmethyl)-3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,4,5,6-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 171102564
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate (CID 169428955) is methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1OC.
What is the InChIKey of methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate?
The InChIKey is VRTBURZBPPMRMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-22(2)8-7-12(9-29-22)30-20-28-11-15(23(24,25)26)17(32-20)14-10-27-18-13(14)5-6-16(19(18)34-3)31-21(33)35-4/h5-6,10-12,27,29H,7-9H2,1-4H3,(H,31,33)(H,28,30,32)/t12-/m0/s1.
What are the key properties of methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate?
methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate has a molecular weight of 492.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-methoxy-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).