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

C21H20F6N6O2 — CID 169428875

IUPACmethyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C(F)(F)F
InChIInChI=1S/C21H20F6N6O2/c1-35-19(34)32-14-5-4-11-12(8-29-17(11)15(14)21(25,26)27)16-13(20(22,23)24)9-30-18(33-16)31-10-3-2-6-28-7-10/h4-5,8-10,28-29H,2-3,6-7H2,1H3,(H,32,34)(H,30,31,33)/t10-/m0/s1
InChIKeyPVWAPMDMVDSIQB-JTQLQIEISA-N
MW502.42 g/mol
LogP5.00
Rot. Bonds4

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

methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate (PubChem CID 169428875) has the molecular formula C21H20F6N6O2 and a molecular weight of 502.42 g/mol. Its IUPAC name is methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
PubChem CID169428875
Molecular FormulaC21H20F6N6O2
Molecular Weight502.42 g/mol
Exact Mass502.16
IUPAC Namemethyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C(F)(F)F
InChIInChI=1S/C21H20F6N6O2/c1-35-19(34)32-14-5-4-11-12(8-29-17(11)15(14)21(25,26)27)16-13(20(22,23)24)9-30-18(33-16)31-10-3-2-6-28-7-10/h4-5,8-10,28-29H,2-3,6-7H2,1H3,(H,32,34)(H,30,31,33)/t10-/m0/s1
InChIKeyPVWAPMDMVDSIQB-JTQLQIEISA-N
XLogP5.00
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
(3S)-N-[4-(6,7-dichloro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]azepan-3-amine
CID 175858881
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
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163408917
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518
4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 167141993
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 176883118

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate (CID 169428875) is methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C(F)(F)F.
What is the InChIKey of methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
The InChIKey is PVWAPMDMVDSIQB-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20F6N6O2/c1-35-19(34)32-14-5-4-11-12(8-29-17(11)15(14)21(25,26)27)16-13(20(22,23)24)9-30-18(33-16)31-10-3-2-6-28-7-10/h4-5,8-10,28-29H,2-3,6-7H2,1H3,(H,32,34)(H,30,31,33)/t10-/m0/s1.
What are the key properties of methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate has a molecular weight of 502.42 g/mol, XLogP of 5.00, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).