(2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide

C25H29FN4O2 — CID 153178544

IUPAC(2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide
SMILESCCO[C@H]1CN[C@@H](C(=O)Nc2cc([C@H](NCC3CC3)c3cccc(C#N)c3)ccc2F)C1
InChIInChI=1S/C25H29FN4O2/c1-2-32-20-12-23(28-15-20)25(31)30-22-11-19(8-9-21(22)26)24(29-14-16-6-7-16)18-5-3-4-17(10-18)13-27/h3-5,8-11,16,20,23-24,28-29H,2,6-7,12,14-15H2,1H3,(H,30,31)/t20-,23-,24-/m1/s1
InChIKeyWFRSRVLWNRLHNO-AGILITTLSA-N
MW436.53 g/mol
LogP3.49
Rot. Bonds9

About (2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide

(2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide (PubChem CID 153178544) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is (2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide
PubChem CID153178544
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name(2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide
SMILESCCO[C@H]1CN[C@@H](C(=O)Nc2cc([C@H](NCC3CC3)c3cccc(C#N)c3)ccc2F)C1
InChIInChI=1S/C25H29FN4O2/c1-2-32-20-12-23(28-15-20)25(31)30-22-11-19(8-9-21(22)26)24(29-14-16-6-7-16)18-5-3-4-17(10-18)13-27/h3-5,8-11,16,20,23-24,28-29H,2,6-7,12,14-15H2,1H3,(H,30,31)/t20-,23-,24-/m1/s1
InChIKeyWFRSRVLWNRLHNO-AGILITTLSA-N
XLogP3.49
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide (CID 153178544) is (2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide is CCO[C@H]1CN[C@@H](C(=O)Nc2cc([C@H](NCC3CC3)c3cccc(C#N)c3)ccc2F)C1.
What is the InChIKey of (2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide?
The InChIKey is WFRSRVLWNRLHNO-AGILITTLSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-2-32-20-12-23(28-15-20)25(31)30-22-11-19(8-9-21(22)26)24(29-14-16-6-7-16)18-5-3-4-17(10-18)13-27/h3-5,8-11,16,20,23-24,28-29H,2,6-7,12,14-15H2,1H3,(H,30,31)/t20-,23-,24-/m1/s1.
What are the key properties of (2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide?
(2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-4-ethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 153178544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).