(3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C26H35FN4O3 — CID 118058173

IUPAC(3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESCC(C)Oc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C26H35FN4O3/c1-18(2)34-24-10-5-19(15-28-24)25(32)23(17-30-12-3-4-13-30)29-26(33)20-11-14-31(16-20)22-8-6-21(27)7-9-22/h5-10,15,18,20,23,25,32H,3-4,11-14,16-17H2,1-2H3,(H,29,33)/t20-,23+,25+/m0/s1
InChIKeyBJTYHFAEZIKHTA-QUURXOELSA-N
MW470.59 g/mol
LogP3.15
Rot. Bonds9

About (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058173) has the molecular formula C26H35FN4O3 and a molecular weight of 470.59 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID118058173
Molecular FormulaC26H35FN4O3
Molecular Weight470.59 g/mol
Exact Mass470.27
IUPAC Name(3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
SMILESCC(C)Oc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C26H35FN4O3/c1-18(2)34-24-10-5-19(15-28-24)25(32)23(17-30-12-3-4-13-30)29-26(33)20-11-14-31(16-20)22-8-6-21(27)7-9-22/h5-10,15,18,20,23,25,32H,3-4,11-14,16-17H2,1-2H3,(H,29,33)/t20-,23+,25+/m0/s1
InChIKeyBJTYHFAEZIKHTA-QUURXOELSA-N
XLogP3.15
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058173) is (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is CC(C)Oc1ccc([C@@H](O)[C@@H](CN2CCCC2)NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)cn1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is BJTYHFAEZIKHTA-QUURXOELSA-N. The full InChI is InChI=1S/C26H35FN4O3/c1-18(2)34-24-10-5-19(15-28-24)25(32)23(17-30-12-3-4-13-30)29-26(33)20-11-14-31(16-20)22-8-6-21(27)7-9-22/h5-10,15,18,20,23,25,32H,3-4,11-14,16-17H2,1-2H3,(H,29,33)/t20-,23+,25+/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 470.59 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).