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

C22H25F3N6O3 — CID 163925087

IUPACmethyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCN(C)C4)ncc3C(F)(F)F)c[nH]c2c1OC
InChIInChI=1S/C22H25F3N6O3/c1-31-8-4-5-12(11-31)28-20-27-10-15(22(23,24)25)17(30-20)14-9-26-18-13(14)6-7-16(19(18)33-2)29-21(32)34-3/h6-7,9-10,12,26H,4-5,8,11H2,1-3H3,(H,29,32)(H,27,28,30)/t12-/m0/s1
InChIKeyRDTGJMHHJPPVSV-LBPRGKRZSA-N
MW478.48 g/mol
LogP4.34
Rot. Bonds5

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

methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (PubChem CID 163925087) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
PubChem CID163925087
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Namemethyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCN(C)C4)ncc3C(F)(F)F)c[nH]c2c1OC
InChIInChI=1S/C22H25F3N6O3/c1-31-8-4-5-12(11-31)28-20-27-10-15(22(23,24)25)17(30-20)14-9-26-18-13(14)6-7-16(19(18)33-2)29-21(32)34-3/h6-7,9-10,12,26H,4-5,8,11H2,1-3H3,(H,29,32)(H,27,28,30)/t12-/m0/s1
InChIKeyRDTGJMHHJPPVSV-LBPRGKRZSA-N
XLogP4.34
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (CID 163925087) is methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCN(C)C4)ncc3C(F)(F)F)c[nH]c2c1OC.
What is the InChIKey of methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The InChIKey is RDTGJMHHJPPVSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-31-8-4-5-12(11-31)28-20-27-10-15(22(23,24)25)17(30-20)14-9-26-18-13(14)6-7-16(19(18)33-2)29-21(32)34-3/h6-7,9-10,12,26H,4-5,8,11H2,1-3H3,(H,29,32)(H,27,28,30)/t12-/m0/s1.
What are the key properties of methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate has a molecular weight of 478.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-methoxy-3-[2-[[(3S)-1-methylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is sourced from PubChem (CID 163925087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).