N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C27H36F3N5O2 — CID 162468212

IUPACN-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(NC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C27H36F3N5O2/c1-18-5-6-21(31-25(36)35-8-7-19(17-35)16-27(28,29)30)15-22(18)20-13-23(33-26(2,3)4)32-24(14-20)34-9-11-37-12-10-34/h5-6,13-15,19H,7-12,16-17H2,1-4H3,(H,31,36)(H,32,33)
InChIKeyBLHACNMPNDTSFM-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.91
Rot. Bonds5

About N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162468212) has the molecular formula C27H36F3N5O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162468212
Molecular FormulaC27H36F3N5O2
Molecular Weight519.61 g/mol
Exact Mass519.28
IUPAC NameN-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(NC(C)(C)C)nc(N2CCOCC2)c1
InChIInChI=1S/C27H36F3N5O2/c1-18-5-6-21(31-25(36)35-8-7-19(17-35)16-27(28,29)30)15-22(18)20-13-23(33-26(2,3)4)32-24(14-20)34-9-11-37-12-10-34/h5-6,13-15,19H,7-12,16-17H2,1-4H3,(H,31,36)(H,32,33)
InChIKeyBLHACNMPNDTSFM-UHFFFAOYSA-N
XLogP5.91
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162468212) is N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(NC(C)(C)C)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is BLHACNMPNDTSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O2/c1-18-5-6-21(31-25(36)35-8-7-19(17-35)16-27(28,29)30)15-22(18)20-13-23(33-26(2,3)4)32-24(14-20)34-9-11-37-12-10-34/h5-6,13-15,19H,7-12,16-17H2,1-4H3,(H,31,36)(H,32,33).
What are the key properties of N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(tert-butylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162468212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).