methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate

C24H27F3N6O2 — CID 169058662

IUPACmethyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C1CC1
InChIInChI=1S/C24H27F3N6O2/c1-33(23(34)35-2)18-8-7-15-16(11-29-21(15)19(18)13-5-6-13)20-17(24(25,26)27)12-30-22(32-20)31-14-4-3-9-28-10-14/h7-8,11-14,28-29H,3-6,9-10H2,1-2H3,(H,30,31,32)/t14-/m0/s1
InChIKeyVFOGBAZCNASIDG-AWEZNQCLSA-N
MW488.51 g/mol
LogP4.89
Rot. Bonds5

About methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate

methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate (PubChem CID 169058662) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
PubChem CID169058662
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Namemethyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C1CC1
InChIInChI=1S/C24H27F3N6O2/c1-33(23(34)35-2)18-8-7-15-16(11-29-21(15)19(18)13-5-6-13)20-17(24(25,26)27)12-30-22(32-20)31-14-4-3-9-28-10-14/h7-8,11-14,28-29H,3-6,9-10H2,1-2H3,(H,30,31,32)/t14-/m0/s1
InChIKeyVFOGBAZCNASIDG-AWEZNQCLSA-N
XLogP4.89
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate (CID 169058662) is methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate is COC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1C1CC1.
What is the InChIKey of methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The InChIKey is VFOGBAZCNASIDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-33(23(34)35-2)18-8-7-15-16(11-29-21(15)19(18)13-5-6-13)20-17(24(25,26)27)12-30-22(32-20)31-14-4-3-9-28-10-14/h7-8,11-14,28-29H,3-6,9-10H2,1-2H3,(H,30,31,32)/t14-/m0/s1.
What are the key properties of methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate has a molecular weight of 488.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-cyclopropyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate is sourced from PubChem (CID 169058662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).