N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C28H36F3N5O3 — CID 155160429

IUPACN-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(O[C@H]2CCN(C)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H36F3N5O3/c1-19-3-4-22(32-27(37)36-8-5-20(17-36)16-28(29,30)31)15-24(19)21-13-25(35-9-11-38-12-10-35)33-26(14-21)39-23-6-7-34(2)18-23/h3-4,13-15,20,23H,5-12,16-18H2,1-2H3,(H,32,37)/t20?,23-/m0/s1
InChIKeyGGJMRTQAUOBALB-AKRCKQFNSA-N
MW547.62 g/mol
LogP4.78
Rot. Bonds6

About N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155160429) has the molecular formula C28H36F3N5O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID155160429
Molecular FormulaC28H36F3N5O3
Molecular Weight547.62 g/mol
Exact Mass547.28
IUPAC NameN-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(O[C@H]2CCN(C)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H36F3N5O3/c1-19-3-4-22(32-27(37)36-8-5-20(17-36)16-28(29,30)31)15-24(19)21-13-25(35-9-11-38-12-10-35)33-26(14-21)39-23-6-7-34(2)18-23/h3-4,13-15,20,23H,5-12,16-18H2,1-2H3,(H,32,37)/t20?,23-/m0/s1
InChIKeyGGJMRTQAUOBALB-AKRCKQFNSA-N
XLogP4.78
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 155160429) is N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(O[C@H]2CCN(C)C2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is GGJMRTQAUOBALB-AKRCKQFNSA-N. The full InChI is InChI=1S/C28H36F3N5O3/c1-19-3-4-22(32-27(37)36-8-5-20(17-36)16-28(29,30)31)15-24(19)21-13-25(35-9-11-38-12-10-35)33-26(14-21)39-23-6-7-34(2)18-23/h3-4,13-15,20,23H,5-12,16-18H2,1-2H3,(H,32,37)/t20?,23-/m0/s1.
What are the key properties of N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-[(3S)-1-methylpyrrolidin-3-yl]oxy-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).