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

C21H22ClF3N6O2 — CID 169058706

IUPACmethyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CC[C@@H](C)NC4)ncc3C(F)(F)F)c[nH]c2c1Cl
InChIInChI=1S/C21H22ClF3N6O2/c1-10-3-4-11(7-26-10)29-19-28-9-14(21(23,24)25)17(31-19)13-8-27-18-12(13)5-6-15(16(18)22)30-20(32)33-2/h5-6,8-11,26-27H,3-4,7H2,1-2H3,(H,30,32)(H,28,29,31)/t10-,11+/m1/s1
InChIKeyDETPCNNAFAFLME-MNOVXSKESA-N
MW482.89 g/mol
LogP5.03
Rot. Bonds4

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

methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (PubChem CID 169058706) has the molecular formula C21H22ClF3N6O2 and a molecular weight of 482.89 g/mol. Its IUPAC name is methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
PubChem CID169058706
Molecular FormulaC21H22ClF3N6O2
Molecular Weight482.89 g/mol
Exact Mass482.14
IUPAC Namemethyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CC[C@@H](C)NC4)ncc3C(F)(F)F)c[nH]c2c1Cl
InChIInChI=1S/C21H22ClF3N6O2/c1-10-3-4-11(7-26-10)29-19-28-9-14(21(23,24)25)17(31-19)13-8-27-18-12(13)5-6-15(16(18)22)30-20(32)33-2/h5-6,8-11,26-27H,3-4,7H2,1-2H3,(H,30,32)(H,28,29,31)/t10-,11+/m1/s1
InChIKeyDETPCNNAFAFLME-MNOVXSKESA-N
XLogP5.03
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.89
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (CID 169058706) is methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CC[C@@H](C)NC4)ncc3C(F)(F)F)c[nH]c2c1Cl.
What is the InChIKey of methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The InChIKey is DETPCNNAFAFLME-MNOVXSKESA-N. The full InChI is InChI=1S/C21H22ClF3N6O2/c1-10-3-4-11(7-26-10)29-19-28-9-14(21(23,24)25)17(31-19)13-8-27-18-12(13)5-6-15(16(18)22)30-20(32)33-2/h5-6,8-11,26-27H,3-4,7H2,1-2H3,(H,30,32)(H,28,29,31)/t10-,11+/m1/s1.
What are the key properties of methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate has a molecular weight of 482.89 g/mol, XLogP of 5.03, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-chloro-3-[2-[[(3S,6R)-6-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169058706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).