2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide

C28H27F5N4O3 — CID 59997005

IUPAC2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H]2CCCN2)c1)c1cccnc1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C28H27F5N4O3/c29-27(30,28(31,32)33)22-7-6-19(14-24(22)40-16-20-3-1-10-34-20)37-26(38)21-4-2-11-35-25(21)36-15-17-5-8-23-18(13-17)9-12-39-23/h2,4-8,11,13-14,20,34H,1,3,9-10,12,15-16H2,(H,35,36)(H,37,38)/t20-/m0/s1
InChIKeyCVAHWSDWYNWHFU-FQEVSTJZSA-N
MW562.54 g/mol
LogP5.67
Rot. Bonds9

About 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide

2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide (PubChem CID 59997005) has the molecular formula C28H27F5N4O3 and a molecular weight of 562.54 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide
PubChem CID59997005
Molecular FormulaC28H27F5N4O3
Molecular Weight562.54 g/mol
Exact Mass562.20
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H]2CCCN2)c1)c1cccnc1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C28H27F5N4O3/c29-27(30,28(31,32)33)22-7-6-19(14-24(22)40-16-20-3-1-10-34-20)37-26(38)21-4-2-11-35-25(21)36-15-17-5-8-23-18(13-17)9-12-39-23/h2,4-8,11,13-14,20,34H,1,3,9-10,12,15-16H2,(H,35,36)(H,37,38)/t20-/m0/s1
InChIKeyCVAHWSDWYNWHFU-FQEVSTJZSA-N
XLogP5.67
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide (CID 59997005) is 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H]2CCCN2)c1)c1cccnc1NCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide?
The InChIKey is CVAHWSDWYNWHFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27F5N4O3/c29-27(30,28(31,32)33)22-7-6-19(14-24(22)40-16-20-3-1-10-34-20)37-26(38)21-4-2-11-35-25(21)36-15-17-5-8-23-18(13-17)9-12-39-23/h2,4-8,11,13-14,20,34H,1,3,9-10,12,15-16H2,(H,35,36)(H,37,38)/t20-/m0/s1.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide?
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide has a molecular weight of 562.54 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-[[(2S)-pyrrolidin-2-yl]methoxy]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 59997005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).