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

C23H26ClF3N6O2 — CID 169428925

IUPACmethyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1CC(F)(F)F
InChIInChI=1S/C23H26ClF3N6O2/c1-22(2)7-6-12(9-30-22)31-20-29-11-16(24)19(33-20)15-10-28-18-13(15)4-5-17(32-21(34)35-3)14(18)8-23(25,26)27/h4-5,10-12,28,30H,6-9H2,1-3H3,(H,32,34)(H,29,31,33)/t12-/m0/s1
InChIKeyMQAYXDAOVDSBNE-LBPRGKRZSA-N
MW510.95 g/mol
LogP5.50
Rot. Bonds5

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

methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate (PubChem CID 169428925) has the molecular formula C23H26ClF3N6O2 and a molecular weight of 510.95 g/mol. Its IUPAC name is methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate
PubChem CID169428925
Molecular FormulaC23H26ClF3N6O2
Molecular Weight510.95 g/mol
Exact Mass510.18
IUPAC Namemethyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1CC(F)(F)F
InChIInChI=1S/C23H26ClF3N6O2/c1-22(2)7-6-12(9-30-22)31-20-29-11-16(24)19(33-20)15-10-28-18-13(15)4-5-17(32-21(34)35-3)14(18)8-23(25,26)27/h4-5,10-12,28,30H,6-9H2,1-3H3,(H,32,34)(H,29,31,33)/t12-/m0/s1
InChIKeyMQAYXDAOVDSBNE-LBPRGKRZSA-N
XLogP5.50
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 ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate (CID 169428925) is methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1CC(F)(F)F.
What is the InChIKey of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate?
The InChIKey is MQAYXDAOVDSBNE-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H26ClF3N6O2/c1-22(2)7-6-12(9-30-22)31-20-29-11-16(24)19(33-20)15-10-28-18-13(15)4-5-17(32-21(34)35-3)14(18)8-23(25,26)27/h4-5,10-12,28,30H,6-9H2,1-3H3,(H,32,34)(H,29,31,33)/t12-/m0/s1.
What are the key properties of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate?
methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate has a molecular weight of 510.95 g/mol, XLogP of 5.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(2,2,2-trifluoroethyl)-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).