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

C23H26ClF3N6O2 — CID 169428921

IUPACethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1Cl
InChIInChI=1S/C23H26ClF3N6O2/c1-4-35-21(34)32-16-6-5-13-14(10-28-19(13)17(16)24)18-15(23(25,26)27)11-29-20(33-18)31-12-7-8-22(2,3)30-9-12/h5-6,10-12,28,30H,4,7-9H2,1-3H3,(H,32,34)(H,29,31,33)/t12-/m0/s1
InChIKeySPULHJRANKHFQE-LBPRGKRZSA-N
MW510.95 g/mol
LogP5.81
Rot. Bonds5

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

ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (PubChem CID 169428921) has the molecular formula C23H26ClF3N6O2 and a molecular weight of 510.95 g/mol. Its IUPAC name is ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
PubChem CID169428921
Molecular FormulaC23H26ClF3N6O2
Molecular Weight510.95 g/mol
Exact Mass510.18
IUPAC Nameethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1Cl
InChIInChI=1S/C23H26ClF3N6O2/c1-4-35-21(34)32-16-6-5-13-14(10-28-19(13)17(16)24)18-15(23(25,26)27)11-29-20(33-18)31-12-7-8-22(2,3)30-9-12/h5-6,10-12,28,30H,4,7-9H2,1-3H3,(H,32,34)(H,29,31,33)/t12-/m0/s1
InChIKeySPULHJRANKHFQE-LBPRGKRZSA-N
XLogP5.81
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.95
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(methylamino)ethanone
CID 44440228
N-(2-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-oxoethyl)acetamide
CID 11560956
ethyl 4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 11655237
(3S)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-N-ethylpiperidine-1-carboxamide
CID 44440221
(3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-N-ethylpiperidine-1-carboxamide
CID 44440223
4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-N,N-dimethylpiperidine-1-carboxamide
CID 44440226
(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)(4-methylpiperazin-1-yl)methanone
CID 44440227
1-(4-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)-2-(dimethylamino)ethanone
CID 44440229
5-chloro-4-(5,6-difluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 145444250
Cdk7-IN-7
CID 162641734
5-chloro-4-(1H-indol-3-yl)-N-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]pyrimidin-2-amine
CID 162663767

Frequently Asked Questions

What is the IUPAC name of ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The IUPAC name of ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (CID 169428921) is ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.
What is the SMILES notation for ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The canonical SMILES for ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is CCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1Cl.
What is the InChIKey of ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The InChIKey is SPULHJRANKHFQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H26ClF3N6O2/c1-4-35-21(34)32-16-6-5-13-14(10-28-19(13)17(16)24)18-15(23(25,26)27)11-29-20(33-18)31-12-7-8-22(2,3)30-9-12/h5-6,10-12,28,30H,4,7-9H2,1-3H3,(H,32,34)(H,29,31,33)/t12-/m0/s1.
What are the key properties of ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate has a molecular weight of 510.95 g/mol, XLogP of 5.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[7-chloro-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).