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

C23H25F3N6O2 — CID 169428909

IUPACmethyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-prop-1-en-2-yl-1H-indol-6-yl]carbamate
SMILESC=C(C)c1c(NC(=O)OC)ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C23H25F3N6O2/c1-12(2)18-17(31-22(33)34-3)7-6-14-15(10-28-20(14)18)19-16(23(24,25)26)11-29-21(32-19)30-13-5-4-8-27-9-13/h6-7,10-11,13,27-28H,1,4-5,8-9H2,2-3H3,(H,31,33)(H,29,30,32)/t13-/m0/s1
InChIKeyNFYDSGAGCOLSTO-ZDUSSCGKSA-N
MW474.49 g/mol
LogP5.02
Rot. Bonds5

About 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

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 (PubChem CID 169428909) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-prop-1-en-2-yl-1H-indol-6-yl]carbamate
PubChem CID169428909
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Namemethyl N-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-prop-1-en-2-yl-1H-indol-6-yl]carbamate
SMILESC=C(C)c1c(NC(=O)OC)ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C23H25F3N6O2/c1-12(2)18-17(31-22(33)34-3)7-6-14-15(10-28-20(14)18)19-16(23(24,25)26)11-29-21(32-19)30-13-5-4-8-27-9-13/h6-7,10-11,13,27-28H,1,4-5,8-9H2,2-3H3,(H,31,33)(H,29,30,32)/t13-/m0/s1
InChIKeyNFYDSGAGCOLSTO-ZDUSSCGKSA-N
XLogP5.02
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.02
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-(trifluoromethyl)-1H-indol-6-yl]carbamate
CID 169428875
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-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
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
(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-prop-1-en-2-yl-1H-indol-6-yl]carbamate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1c(NC(=O)OC)ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of 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?
The InChIKey is NFYDSGAGCOLSTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-12(2)18-17(31-22(33)34-3)7-6-14-15(10-28-20(14)18)19-16(23(24,25)26)11-29-21(32-19)30-13-5-4-8-27-9-13/h6-7,10-11,13,27-28H,1,4-5,8-9H2,2-3H3,(H,31,33)(H,29,30,32)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.49 g/mol, XLogP of 5.02, 5 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-prop-1-en-2-yl-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).