(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide

C27H28F6N6O2 — CID 162764841

IUPAC(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(F)c(NC(=O)N2CC[C@@H](C(F)(F)C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H28F6N6O2/c1-16-9-21(28)23(36-25(40)39-4-3-19(15-39)26(29,30)27(31,32)33)12-20(16)17-10-22(18-13-34-37(2)14-18)35-24(11-17)38-5-7-41-8-6-38/h9-14,19H,3-8,15H2,1-2H3,(H,36,40)/t19-/m1/s1
InChIKeyBENAJPQLSRBBEY-LJQANCHMSA-N
MW582.55 g/mol
LogP5.48
Rot. Bonds5

About (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide

(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764841) has the molecular formula C27H28F6N6O2 and a molecular weight of 582.55 g/mol. Its IUPAC name is (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764841
Molecular FormulaC27H28F6N6O2
Molecular Weight582.55 g/mol
Exact Mass582.22
IUPAC Name(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1cc(F)c(NC(=O)N2CC[C@@H](C(F)(F)C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H28F6N6O2/c1-16-9-21(28)23(36-25(40)39-4-3-19(15-39)26(29,30)27(31,32)33)12-20(16)17-10-22(18-13-34-37(2)14-18)35-24(11-17)38-5-7-41-8-6-38/h9-14,19H,3-8,15H2,1-2H3,(H,36,40)/t19-/m1/s1
InChIKeyBENAJPQLSRBBEY-LJQANCHMSA-N
XLogP5.48
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide (CID 162764841) is (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide is Cc1cc(F)c(NC(=O)N2CC[C@@H](C(F)(F)C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.
What is the InChIKey of (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is BENAJPQLSRBBEY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28F6N6O2/c1-16-9-21(28)23(36-25(40)39-4-3-19(15-39)26(29,30)27(31,32)33)12-20(16)17-10-22(18-13-34-37(2)14-18)35-24(11-17)38-5-7-41-8-6-38/h9-14,19H,3-8,15H2,1-2H3,(H,36,40)/t19-/m1/s1.
What are the key properties of (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide?
(3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 582.55 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).